Name: Qingyangshengenin
SKU: 84745-94-8

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Basic Information

Molecular Structure:
CAS No.:	84745-94-8
Name:	Qingyangshengenin
Article Data:	6

Formula:	C₂₈H₃₆O₈
Molecular Weight:	500.589
Synonyms:	Qingyangshengenin A;QUINGYANGSHENGENIN;Qingyanshengenin;Nsc379666;(17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-;(3β,12β,14β)-3,8,14,17-Tetrahydroxy-20-oxopregn-5-en-12-yl 4-hydroxybenzoate;Benzoic acid, 4-hydroxy-, (3β,12β,14β,17α)-3,8,14,17-tetrahydroxy-20-oxopregn-5-en-12-yl ester;Cynanchagenin;
Density:	1.405 g/cm³
Boiling Point:	686.408 °C at 760 mmHg
Flash Point:	226.159 °C
PSA:	144.52000
LogP:	2.40110

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Specification

This chemical is called Qingyangshengenin, and it can also be named as Nsc379666. With the CAS registry number of 84745-94-8, its IUPAC name is (17-acetyl-3,8,14,17-tetrahydroxy-10,13-dimethyl-1,2,3,4,7,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-12-yl) 4-hydroxybenzoate. In addition, the molecular formula of this chemical is C₂₈H₃₆O₈, and its molecular weight is 500.58. The Qingyangshengenin often used on BioActivity Analysis.

Other characteristics of the Qingyangshengenincan be summarised as followings: (1)ACD/LogP: 3.84; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.84; (4)ACD/LogD (pH 7.4): 3.765; (5)ACD/BCF (pH 5.5): 487.928; (6)ACD/BCF (pH 7.4): 410.075; (7)ACD/KOC (pH 5.5): 2921.658; (8)ACD/KOC (pH 7.4): 2455.48; (9)#H bond acceptors: 8; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 144.52 Å²; (13)Index of Refraction: 1.649; (14)Molar Refractivity: 129.758 cm³; (15)Molar Volume: 356.336 cm³; (16)Polarizability: 51.44×10^-24cm³; (17)Surface Tension: 72.66 dyne/cm; (18)Density: 1.405 g/cm³; (19)Flash Point: 226.159 °C; (20)Enthalpy of Vaporization: 105.707 kJ/mol; (21)Boiling Point: 686.408 °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(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@]2(CC=C4[C@@]3(CC[C@@H](C4)O)C)O)OC(=O)c5ccc(cc5)O)C)O)O
(2)InChI: InChI=1/C28H36O8/c1-16(29)26(33)12-13-28(35)25(26,3)22(36-23(32)17-4-6-19(30)7-5-17)15-21-24(2)10-9-20(31)14-18(24)8-11-27(21,28)34/h4-8,20-22,30-31,33-35H,9-15H2,1-3H3/t20-,21+,22+,24-,25+,26+,27-,28+/m0/s1
(3)InChIKey: IMRGSWAJVVVYOW-ZCARJHNXBV