CAS No.80483-89-2,22(S),23(S)-Homobrassinolide Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	80483-89-2
Name:	22(S),23(S)-Homobrassinolide
Article Data:	8

Formula:	C₂₉H₅₀O₆
Molecular Weight:	494.712
Synonyms:	(22S,23S)-28-Homobrassinolide;(22S,23S)-Homobrassinolide;22,23-Diepi-28-homobrassinolide;6H-Benz[c]indeno[5,4-e]oxepin-6-one, 1-(4-ethyl-2,3-dihydroxy-1,5-dimethylhexyl)hexadecahydro-8,9-dihydroxy-10a,12a-dimethyl-,[1R-[1a(1S,2S,3S,4S),3ab,3ba,6ab,8b,9b,10aa,10bb,12aa]]-;BR 120;B-Homo-7-oxastigmastan-6-one,2,3,22,23-tetrahydroxy-, (2a,3a,5a,22S,23S)-;
EINECS:	2017-001-1
Density:	1.131 g/cm³
Melting Point:	193-194 °C
Boiling Point:	642.985 °C at 760 mmHg
Flash Point:	203.248 °C
Appearance:	Crystalline Solid
PSA:	107.22000
LogP:	3.78010

Synthetic route

: 99647-00-4
(22E,24S)-B-homo-7-oxa-5α-stigmasta-2,22-dien-6-one

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
With osmium(VIII) oxide; sulfuric acid; sodium sulfite 1.) pyridine, room temp. 30h, 2.) 45 - 50 deg C, 0.5h;	95%

: 80483-88-1
(2α,3α,22S,23S)-tetraacetoxy-B-homo-7-oxastigmastan-6-one

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
Stage #1: (2α,3α,22S,23S)-tetraacetoxy-B-homo-7-oxastigmastan-6-one With potassium carbonate In methanol for 4h; Heating; Stage #2: With hydrogenchloride In methanol for 1h; Heating;	84%
With sodium hydroxide In methanol; water for 1h; Heating;	70%
Yield given;
With hydrogenchloride; potassium carbonate 1.) MeOH, reflux, 4 h, 2.) 90 deg C, 30 min; Yield given. Multistep reaction;

: 110556-61-1
(2R,3S,22S,23S)-2,3;22,23,-di-isopropylidenedioxy-B-homo-7-oxa-5α-stigmastan 6-one

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
With hydrogenchloride In methanol for 1h; Heating; Yield given;

: 74174-45-1
(22E)-stigmasta-2,22-dien-6-one

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
Multi-step reaction with 8 steps 1: 1.) lithium di-isopropylamide, 2.) triethylamine / 1.) THF, -78 deg C, 1 h; 2.) -78 deg C, 15 min; rt, 1 h. 2: 1.) osmium tetraoxide; 2.) hydrogen sulphide / 1.) pyridine, 70 h; 2.) MeOH-CH2Cl2, 7 h. 3: toluene-p-sulphonic acid / CH2Cl2 / 2 h / 0 °C 4: periodic acid dihydrate / diethyl ether / 1.) 0 deg C, 1 h; 2.) rt, 3 h. 5: diethyl ether / 0 °C 6: sodium borohydride / diethyl ether; methanol; propan-2-ol / 0.5 h / 0 °C 7: toluene / 0.17 h / Heating 8: HCl / methanol / 1 h / Heating View Scheme

Yield

Multi-step reaction with 8 steps
1: 1.) lithium di-isopropylamide, 2.) triethylamine / 1.) THF, -78 deg C, 1 h; 2.) -78 deg C, 15 min; rt, 1 h.
2: 1.) osmium tetraoxide; 2.) hydrogen sulphide / 1.) pyridine, 70 h; 2.) MeOH-CH2Cl2, 7 h.
3: toluene-p-sulphonic acid / CH2Cl2 / 2 h / 0 °C
4: periodic acid dihydrate / diethyl ether / 1.) 0 deg C, 1 h; 2.) rt, 3 h.
5: diethyl ether / 0 °C
6: sodium borohydride / diethyl ether; methanol; propan-2-ol / 0.5 h / 0 °C
7: toluene / 0.17 h / Heating
8: HCl / methanol / 1 h / Heating
View Scheme

: 92804-65-4
(22E,24S)-3β-bromo-5α-stigmasta-22-en-6-one

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 37 percent / Br2 / CHCl3 2: 54 percent / lithium carbonate / dimethylformamide / 1 h / Heating 3: 95 percent / 1.) osmium tetroxide, 2.)sodium sulfite, sulfuric acid / 1.) pyridine, room temp. 30h, 2.) 45 - 50 deg C, 0.5h View Scheme

: 99646-98-7
3β,22R,23S-tribromo-24S-ethyl-5α-cholestan-6-one

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 54 percent / lithium carbonate / dimethylformamide / 1 h / Heating 2: 95 percent / 1.) osmium tetroxide, 2.)sodium sulfite, sulfuric acid / 1.) pyridine, room temp. 30h, 2.) 45 - 50 deg C, 0.5h View Scheme

: 110556-55-3
6-trimethylsiloxy-5α-stigmasta-2,6,22-triene

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
Multi-step reaction with 7 steps 1: 1.) osmium tetraoxide; 2.) hydrogen sulphide / 1.) pyridine, 70 h; 2.) MeOH-CH2Cl2, 7 h. 2: toluene-p-sulphonic acid / CH2Cl2 / 2 h / 0 °C 3: periodic acid dihydrate / diethyl ether / 1.) 0 deg C, 1 h; 2.) rt, 3 h. 4: diethyl ether / 0 °C 5: sodium borohydride / diethyl ether; methanol; propan-2-ol / 0.5 h / 0 °C 6: toluene / 0.17 h / Heating 7: HCl / methanol / 1 h / Heating View Scheme

Yield

Multi-step reaction with 7 steps
1: 1.) osmium tetraoxide; 2.) hydrogen sulphide / 1.) pyridine, 70 h; 2.) MeOH-CH2Cl2, 7 h.
2: toluene-p-sulphonic acid / CH2Cl2 / 2 h / 0 °C
3: periodic acid dihydrate / diethyl ether / 1.) 0 deg C, 1 h; 2.) rt, 3 h.
4: diethyl ether / 0 °C
5: sodium borohydride / diethyl ether; methanol; propan-2-ol / 0.5 h / 0 °C
6: toluene / 0.17 h / Heating
7: HCl / methanol / 1 h / Heating
View Scheme

: 110556-56-4
(2R,3S,7S,22S,23S)-2,3,7,22,23-pentahydroxy-5α-stigmastan-6-one

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
Multi-step reaction with 6 steps 1: toluene-p-sulphonic acid / CH2Cl2 / 2 h / 0 °C 2: periodic acid dihydrate / diethyl ether / 1.) 0 deg C, 1 h; 2.) rt, 3 h. 3: diethyl ether / 0 °C 4: sodium borohydride / diethyl ether; methanol; propan-2-ol / 0.5 h / 0 °C 5: toluene / 0.17 h / Heating 6: HCl / methanol / 1 h / Heating View Scheme

: 110556-57-5
(2R,3S,7S,22S,23S)-7-hydroxy-2,3;22,23-di-isopropylidenedioxy-5α-stigmastan-6-one

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: periodic acid dihydrate / diethyl ether / 1.) 0 deg C, 1 h; 2.) rt, 3 h. 2: diethyl ether / 0 °C 3: sodium borohydride / diethyl ether; methanol; propan-2-ol / 0.5 h / 0 °C 4: toluene / 0.17 h / Heating 5: HCl / methanol / 1 h / Heating View Scheme

: 110556-60-0
methyl (2R,3S,22S,23S)-7-hydroxy-2,3;22,23-di-isopropylidene-dioxy-6,7-seco-5α-stigmastan-6-oate

: 80483-89-2
(22S,23S)-28-homobrassinolide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: toluene / 0.17 h / Heating 2: HCl / methanol / 1 h / Heating View Scheme

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Specification

The Isohomobrassinolide, with the CAS registry number 80483-89-2, is also known as (22S,23S)-Homobrassinolide. It belongs to the product categories of Miscellaneous Plant Growth Regulators; Plant Growth Regulators; Plant Tissue Culture; Intermediates & Fine Chemicals; Pharmaceuticals; Steroids. This chemical's molecular formula is C₂₉H₅₀O₆ and molecular weight is 494.70. What's more, its systematic name is (3aS,5S,6R)-10-[(2S,3S,4S)-5-Ethyl-3,4-dihydroxy-6-methyl-2-heptanyl]-5,6-dihydroxy-7a,9a-dimethylhexadecahydro-3H-benzo[c]indeno[5,4-e]oxepin-3-one. This chemical is a new class of steroidal phytohormones with high growth-promoting and antistress activity.

Physical properties of Isohomobrassinolide are: (1)ACD/LogP: 3.651; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.65; (4)ACD/LogD (pH 7.4): 3.65; (5)ACD/BCF (pH 5.5): 350.80; (6)ACD/BCF (pH 7.4): 350.80; (7)ACD/KOC (pH 5.5): 2308.65; (8)ACD/KOC (pH 7.4): 2308.65; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 107.22 Å²; (13)Index of Refraction: 1.533; (14)Molar Refractivity: 135.89 cm³; (15)Molar Volume: 437.563 cm³; (16)Polarizability: 53.871×10^-24cm³; (17)Surface Tension: 45.4 dyne/cm; (18)Density: 1.131 g/cm³; (19)Flash Point: 203.248 °C; (20)Enthalpy of Vaporization: 108.695 kJ/mol; (21)Boiling Point: 642.985 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C3OCC2C1CCC(C1(C)CCC2C4(C)C[C@@H](O)[C@@H](O)C[C@H]34)[C@H](C)[C@H](O)[C@@H](O)C(CC)C(C)C
(2)Std. InChI: InChI=1S/C29H50O6/c1-7-17(15(2)3)26(33)25(32)16(4)19-8-9-20-18-14-35-27(34)22-12-23(30)24(31)13-29(22,6)21(18)10-11-28(19,20)5/h15-26,30-33H,7-14H2,1-6H3/t16-,17?,18?,19?,20?,21?,22+,23-,24+,25-,26-,28?,29?/m0/s1
(3)Std. InChIKey: HJIKODJJEORHMZ-NIOQTRJPSA-N