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Schisantherin B

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Name

Schisantherin B

EINECS N/A
CAS No. 58546-55-7 Density 1.28 g/cm3
PSA 101.91000 LogP 4.43340
Solubility N/A Melting Point N/A
Formula C28H34O9 Boiling Point 638.6 °C at 760 mmHg
Molecular Weight 514.573 Flash Point 206.4 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 58546-55-7 (2-BUTENOIC ACID, 2-METHYL-, (5S,6S,7S,13AS)-5,6,7,13A-TETRAHYDRO-6-HYDROXY-1,2,3,13-TETRAMETHOXY-6,7-DIMETHYLBENZO[3,4]CYCLOOCTA[1,2-F][1,3]BENZODIOXOL-5-YL ESTER, (2Z)-) Hazard Symbols N/A
Synonyms

Gomisin B;Schisantherin B;Schizantherin B;Wuweizi ester B;

 

Schisantherin B Specification

This chemical is called Schisantherin B, and its systematic name is (5S,6S,7S)-6-hydroxy-1,2,3,13-tetramethoxy-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[3',4']cycloocta[1',2':4,5]benzo[1,2-d][1,3]dioxol-5-yl (2Z)-2-methylbut-2-enoate. With the molecular formula of C28H34O9, its molecular weight is 514.56. The CAS registry number of this chemical is 58546-55-7.

Other characteristics of the Schisantherin B can be summarised as followings: (1)ACD/LogP: 6.06; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.06; (4)ACD/LogD (pH 7.4): 6.06; (5)ACD/BCF (pH 5.5): 23583.19; (6)ACD/BCF (pH 7.4): 23583.16; (7)ACD/KOC (pH 5.5): 46934.75; (8)ACD/KOC (pH 7.4): 46934.7; (9)#H bond acceptors: 9; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 90.91 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 134.89 cm3; (15)Molar Volume: 400.3 cm3; (16)Polarizability: 53.47×10-24cm3; (17)Surface Tension: 54.1 dyne/cm; (18)Density: 1.28 g/cm3; (19)Flash Point: 206.4 °C; (20)Enthalpy of Vaporization: 99.12 kJ/mol; (21)Boiling Point: 638.6 °C at 760 mmHg; (22)Vapour Pressure: 3.51E-17 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O[C@H]4c1c(c(OC)c(OC)c(OC)c1)c3c(OC)c2OCOc2cc3C[C@H](C)[C@@]4(O)C)\C(=C/C)C
2.InChI: InChI=1/C28H34O9/c1-9-14(2)27(29)37-26-17-12-18(31-5)22(32-6)25(34-8)21(17)20-16(10-15(3)28(26,4)30)11-19-23(24(20)33-7)36-13-35-19/h9,11-12,15,26,30H,10,13H2,1-8H3/b14-9-/t15-,26-,28-/m0/s1
3.InChIKey: BKGUPIVDQHHVMV-RZGKOBFOBK

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