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Basic Information
CAS No.: 641-85-0
Name: 5-ALPHA-PREGNANE
Molecular Structure:
Molecular Structure of 641-85-0 (5-ALPHA-PREGNANE)
Formula: C21H36
Molecular Weight: 288.517
Synonyms: 5a-Pregnane (7CI,8CI);Allopregnane;
EINECS: 211-378-3
Density: 0.925 g/cm3
Melting Point: 84-85°
Boiling Point: 362.3 °C at 760 mmHg
Flash Point: 162.7 °C
Hazard Symbols: Xi
Risk Codes: 36/37/38
Safety: 26-36
PSA: 0.00000
LogP: 6.44540
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Specification

The Pregnane, (5α)- is an organic compound with the formula C21H36. The IUPAC name of this chemical is 17-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene. With the CAS registry number 641-85-0, it is also named as (5α)-Pregnane.

Physical properties about Pregnane, (5α)- are: (1)ACD/LogP: 9.44; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.44; (4)ACD/LogD (pH 7.4): 9.44; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 3266007; (8)ACD/KOC (pH 7.4): 3266007; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.496; (11)Molar Refractivity: 91.1 cm3; (12)Molar Volume: 311.7 cm3; (13)Polarizability: 36.11×10-24cm3; (14)Surface Tension: 34.5 dyne/cm; (15)Density: 0.925 g/cm3; (16)Flash Point: 162.7 °C; (17)Enthalpy of Vaporization: 58.43 kJ/mol; (18)Boiling Point: 362.3 °C at 760 mmHg; (19)Vapour Pressure: 4.08E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [C@@H]41CCCC[C@@]1([C@@H]3[C@H]([C@@H]2CC[C@@H]([C@@]2(C)CC3)CC)CC4)C
(2)InChI: InChI=1/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1
(3)InChIKey: JWMFYGXQPXQEEM-GCOKGBOCBI
(4)Std. InChI: InChI=1S/C21H36/c1-4-15-9-11-18-17-10-8-16-7-5-6-13-20(16,2)19(17)12-14-21(15,18)3/h15-19H,4-14H2,1-3H3/t15-,16+,17-,18-,19-,20-,21+/m0/s1
(5)Std. InChIKey: JWMFYGXQPXQEEM-GCOKGBOCSA-N