CAS No.29070-92-6,Pachymic acid Suppliers

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Basic Information

Molecular Structure:
CAS No.:	29070-92-6
Name:	Pachymic acid

Formula:	C₃₃H₅₂O₅
Molecular Weight:	528.773
Synonyms:	Eburica-8,24(28)-dien-21-oicacid, 3b,16a-dihydroxy-, 3-acetate (6CI);Lanost-8-en-21-oic acid,3b,16a-dihydroxy-24-methylene-, 3-acetate (8CI);3-O-Acetyltumulosic acid;NSC 244427;Pachymic acid;
Density:	1.1 g/cm³
Melting Point:	300 °C(Solv: methanol (67-56-1); acetone (67-64-1))
Boiling Point:	612.2 °C at 760 mmHg
Flash Point:	184.7 °C
Appearance:	White Powder
PSA:	83.83000
LogP:	7.33140

Synthetic route

: pachymic acid phthalimidomethyl ester

: 29070-92-6
pachimic acid

Conditions

Conditions	Yield
With sodium hydroxide In ethanol; chloroform Ambient temperature;	20 mg

: 29070-92-6
pachimic acid

: 79074-45-6
2-(bromomethyl)-3,5,6-trimethylpyrazine

: 1396810-45-9
(2R)-(3,5,6-trimethylpyrazine-2-yl)methyl-2-((14R,16R)-3-acetoxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylene heptylate

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 85℃; for 1.5h;	45.2%
With potassium carbonate In N,N-dimethyl-formamide at 85℃; for 3h;	25.2%

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Specification

The Pachymic acid, with the CAS registry number 29070-92-6, is also known as CCRIS 7792 and Lanost-8-en-21-oic acid, 3-(acetyloxy)-16-hydroxy-24-methylene-, (3beta,16alpha)-. It belongs to the product category of Natural metabolites. This chemical's molecular formula is C₃₃H₅₂O₅ and formula weight is 528.76. What's more, both its IUPAC name and systematic name are the same which is called (2R)-2-[(3S,5R,10S,13R,14R,16R,17R)-3-Acetyloxy-16-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanoic acid. This chemical is white powder.

Physical properties about this chemical are: (1)ACD/LogP: 8.59; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.61; (4)ACD/LogD (pH 7.4): 5.81; (5)ACD/BCF (pH 5.5): 208165.61; (6)ACD/BCF (pH 7.4): 3270.92; (7)ACD/KOC (pH 5.5): 117415.01; (8)ACD/KOC (pH 7.4): 1844.95; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 61.83 Å²; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 150.61 cm³; (15)Molar Volume: 480 cm³; (16)Surface Tension: 44.1 dyne/cm; (17)Density: 1.1 g/cm³; (18)Flash Point: 184.7 °C; (19)Enthalpy of Vaporization: 104.23 kJ/mol; (20)Boiling Point: 612.2 °C at 760 mmHg; (21)Vapour Pressure: 1.51E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@H]4CC[C@@]3(C/2=C(/[C@]1([C@]([C@H]([C@H](O)C1)[C@H](C(=O)O)CCC(=C)/C(C)C)(C)CC\2)C)CC[C@H]3C4(C)C)C)C
(2)InChI: InChI=1/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(35)18-33(9)24-12-13-26-30(5,6)27(38-21(4)34)15-16-31(26,7)23(24)14-17-32(28,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33+/m1/s1
(3)InChIKey: VDYCLYGKCGVBHN-DRCQUEPLBX