CAS No.3862-25-7,(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	3862-25-7
Name:	(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Article Data:	1

Formula:	C₂₇H₄₄O₂
Molecular Weight:	400.645
Synonyms:	Cholest-4-en-3-one, 7-hydroxy-, (7alpha)-;Cholest-4-en-7alpha-ol-3-one;7alpha-Hydroxy-4-cholesten-3-one;7 alpha-hydroxy-4-cholesten-3-one;
Density:	1.03 g/cm³
Melting Point:	182-184 °C
Boiling Point:	516.7 °C at 760 mmHg
Flash Point:	218.5 °C
Appearance:	White Solid
PSA:	37.30000
LogP:	6.56770

Total:13 Page 1 of 1 1

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Specification

The 7-Hydroxy-4-cholesten-3-one, with the CAS registry number 3862-25-7, is also known as Cholest-4-en-7alpha-ol-3-one. It belongs to the product categories of Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals; Steroids. This chemical's molecular formula is C₂₇H₄₄O₂ and molecular weight is 400.64. Its IUPAC name is called (7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one. This chemical which can be used as a metabolite of cholesterol is white solid.

Physical properties of 7-Hydroxy-4-cholesten-3-one: (1)ACD/LogP: 7.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.57; (4)ACD/LogD (pH 7.4): 7.57; (5)ACD/BCF (pH 5.5): 336259.28; (6)ACD/BCF (pH 7.4): 336259.28; (7)ACD/KOC (pH 5.5): 314460.94; (8)ACD/KOC (pH 7.4): 314460.94; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Index of Refraction: 1.53; (13)Molar Refractivity: 120.08 cm³; (14)Molar Volume: 388.2 cm³; (15)Surface Tension: 40.2 dyne/cm; (16)Density: 1.03 g/cm³; (17)Flash Point: 218.5 °C; (18)Enthalpy of Vaporization: 90.79 kJ/mol; (19)Boiling Point: 516.7 °C at 760 mmHg; (20)Vapour Pressure: 7.76E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2C(CC4=CC(=O)CCC34C)O)C
(2)Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
(3)InChI: InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h15,17-18,21-25,29H,6-14,16H2,1-5H3/t18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
(4)InChIKey: IOIZWEJGGCZDOL-RQDYSCIWSA-N