CAS No.128-21-2,3-BETA-HYDROXY-5-BETA-PREGNAN-20-ONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	128-21-2
Name:	3-BETA-HYDROXY-5-BETA-PREGNAN-20-ONE
Article Data:	4

Formula:	C₂₁H₃₄O₂
Molecular Weight:	318.5
Synonyms:	(3β,5β)-3-Hydroxypregnan-20-one;3b-Hydroxy-5b-pregnan-20-one;5β-Pregnan-20-one, 3β-hydroxy-;Epipregnanolone;Pregnanolone;
Density:	1.053 g/cm³
Melting Point:	136 °C
Boiling Point:	431.2 °C at 760 mmHg
Flash Point:	183.9 °C
PSA:	37.30000
LogP:	4.59520

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Specification

The Pregnan-20-one,3-hydroxy-, (3β,5β)-, with the CAS registry number 128-21-2, is also known as (3β,5β)-3-Hydroxypregnan-20-one. This chemical's molecular formula is C₂₁H₃₄O₂ and molecular weight is 318.49. What's more, its IUPAC name is 1-[(3S,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Physical properties of Pregnan-20-one,3-hydroxy-, (3β,5β)- are: (1)ACD/LogP: 4.89; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 26.3 Å²; (7)Index of Refraction: 1.524; (8)Molar Refractivity: 92.57 cm³; (9)Molar Volume: 302.3 cm³; (10)Polarizability: 36.69×10^-24cm³; (11)Surface Tension: 39 dyne/cm; (12)Density: 1.053 g/cm³; (13)Flash Point: 183.9 °C; (14)Enthalpy of Vaporization: 79.29 kJ/mol; (15)Boiling Point: 431.2 °C at 760 mmHg; (16)Vapour Pressure: 3.05E-09 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)[C@@H]2[C@]1(CC[C@H]4[C@H]([C@@H]1CC2)CC[C@@H]3C[C@@H](O)CC[C@@]34C)C
(2)Std. InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16+,17-,18+,19+,20+,21-/m1/s1
(3)Std. InChIKey: AURFZBICLPNKBZ-GRWISUQFSA-N