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Withanolide H

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Name

Withanolide H

EINECS
CAS No. 50601-16-6 Density 1.278 g/cm3
Solubility Melting Point
Formula C28H38O6 Boiling Point 681.194 °C at 760 mmHg
Molecular Weight 470.5977 Flash Point 225.62 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 50601-16-6 (Withanolide H) Hazard Symbols
Synonyms

Ergosta-2,5,24-trien-26-oic acid,14,20,22,27-tetrahydroxy-1-oxo-,?- lactone,(22R)-;

 

Withanolide H Specification

The Withanolide H, with CAS registry number 50601-16-6, has the systematic name of (22R)-14,20,27-trihydroxy-22,26-epoxyergosta-2,5,24-triene-1,26-dione. Besides this, it is also called ergosta-2,5,24-triene-1,26-dione, 22,26-epoxy-14,20,27-trihydroxy-, (22R)-. And the chemical formula of this chemical is C28H38O6.

Physical properties of Withanolide H: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 45; (6)ACD/BCF (pH 7.4): 45; (7)ACD/KOC (pH 5.5): 533; (8)ACD/KOC (pH 7.4): 533; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 104.06 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 127.057 cm3; (15)Molar Volume: 368.259 cm3; (16)Polarizability: 50.369×10-24cm3; (17)Surface Tension: 57.631 dyne/cm; (18)Density: 1.278 g/cm3; (19)Flash Point: 225.62 °C; (20)Enthalpy of Vaporization: 114.331 kJ/mol; (21)Boiling Point: 681.194 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC=1C[C@@H](OC(=O)C=1CO)[C@@](O)(C)[C@H]4CC[C@@]3(O)[C@@H]5C\C=C2\C\C=C/C(=O)[C@]2(C)[C@H]5CC[C@@]34C
(2)InChI: InChI=1/C28H38O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5,7-8,19-21,23,29,32-33H,6,9-15H2,1-4H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1
(3)InChIKey: SZVJDQSFFAIGDR-HZRISEJCBA
(4)Std. InChI: InChI=1S/C28H38O6/c1-16-14-23(34-24(31)18(16)15-29)27(4,32)21-11-13-28(33)20-9-8-17-6-5-7-22(30)26(17,3)19(20)10-12-25(21,28)2/h5,7-8,19-21,23,29,32-33H,6,9-15H2,1-4H3/t19-,20+,21-,23+,25+,26-,27+,28+/m0/s1
(5)Std. InChIKey: SZVJDQSFFAIGDR-HZRISEJCSA-N

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