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15600-08-5

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Basic Information
CAS No.: 15600-08-5
Name: 5ALPHA-CHOLESTAN-3-ONE, 97
Article Data: 124
Molecular Structure:
Molecular Structure of 15600-08-5 (5ALPHA-CHOLESTAN-3-ONE, 97)
Formula: C27H46O
Molecular Weight: 386.662
Synonyms: 3-Oxocholestane;NSC 179403;Cholestan-3-one;5α-Cholestan-3-one;
EINECS: 239-682-1
Density: 0.953 g/cm3
Melting Point: 128 - 133 °C
Boiling Point: 452.9 °C at 760 mmHg
Flash Point: 219.3 °C
Appearance: white - fine Solid
PSA: 17.07000
LogP: 7.67680
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Specification

The Coprostanone, with the CAS registry number 15600-08-5, is also known as Cholestan-3-one. Its EINECS number is 239-682-1. This chemical's molecular formula is C27H46O and molecular weight is 386.65. What's more, its IUPAC name is 10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one. It should be sealed and stored in a cool and dry place.

Physical properties of Coprostanone are: (1)ACD/LogP: 9.64; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.64; (4)ACD/BCF (pH 5.5): 1000000; (5)ACD/KOC (pH 5.5): 4178283.5; (6)#H bond acceptors: 1; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 5; (9)Polar Surface Area: 17.07 Å2; (10)Index of Refraction: 1.497; (11)Molar Refractivity: 118.89 cm3; (12)Molar Volume: 405.6 cm3; (13)Polarizability: 47.13×10-24cm3; (14)Surface Tension: 33.6 dyne/cm; (15)Density: 0.953 g/cm3; (16)Flash Point: 219.3 °C ; (17)Enthalpy of Vaporization: 71.22 kJ/mol; (18)Boiling Point: 452.9 °C at 760 mmHg; (19)Vapour Pressure: 2.16E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
(2)InChI: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-20,22-25H,6-17H2,1-5H3
(3)InChIKey: PESKGJQREUXSRR-UHFFFAOYSA-N