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Pregnan-20-one,3,11,17,21-tetrahydroxy-, (3α,5α,11β)-

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Name

Pregnan-20-one,3,11,17,21-tetrahydroxy-, (3α,5α,11β)-

EINECS 206-131-1
CAS No. 302-91-0 Density 1.253 g/cm3
PSA 97.99000 LogP 1.65330
Solubility N/A Melting Point 244.5 °C
Formula C21H34O5 Boiling Point 545.1 °C at 760 mmHg
Molecular Weight 366.498 Flash Point 297.6 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 302-91-0 (ALLOTETRAHYDROCORTISOL) Hazard Symbols N/A
Synonyms

5a-Tetrahydrocortisol;AL 3308;5a-Pregnan-20-one, 3a,11b,17,21-tetrahydroxy- (8CI);3a,11b,17,21-Tetrahydroxy-5a-pregnan-20-one;3a,11b,17a,21-Tetrahydroxy-5a-pregnan-20-one;3a,5a-Tetrahydrocortisol;5a-Pregnane-3a,11b,17a,21-tetraol-20-one;5a-Pregnane-3a,11b,17a,21-tetrol-20-one;Kendall's compound C;NSC 86469;Reichstein'ssubstance C;Wintersteiner's compound D;allo-Tetrahydrocortisol;a-THF;Allotetrahydrocompound F;Cortisol, allotetrahydro-;Allotetrahydrocortisol;ATHF;Allopregnane-3a,11b,17a,21-tetrol-20-one;Allo-3a-tetrahydrocortisol;(3α,5α,11β)-3,11,17,21-tetrahydroxypregnan-20-one;

Article Data 2

Pregnan-20-one,3,11,17,21-tetrahydroxy-, (3α,5α,11β)- Specification

The Pregnan-20-one,3,11,17,21-tetrahydroxy-, (3α,5α,11β)-, with the CAS registry number 302-91-0, is also known as Allotetrahydrocortisol. It belongs to the product category of Steroids. Its EINECS number is 206-131-1. This chemical's molecular formula is C21H34O5 and molecular weight is 366.49. What's more, its systematic name is (3α,5α,11β)-3,11,17,21-tetrahydroxypregnan-20-one. 

Physical properties of Pregnan-20-one,3,11,17,21-tetrahydroxy-, (3α,5α,11β)- are: (1)ACD/LogP: 2.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.23; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 29.37; (6)ACD/BCF (pH 7.4): 29.36; (7)ACD/KOC (pH 5.5): 391.1; (8)ACD/KOC (pH 7.4): 391.1; (9)#H bond acceptors: 5; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 97.19 cm3; (15)Molar Volume: 292.2 cm3; (16)Polarizability: 38.52×10-24cm3; (17)Surface Tension: 57 dyne/cm; (18)Density: 1.253 g/cm3; (19)Flash Point: 297.6 °C; (20)Enthalpy of Vaporization: 94.73 kJ/mol; (21)Boiling Point: 545.1 °C at 760 mmHg; (22)Vapour Pressure: 3.71E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC12CCC(CC1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O)O
(2)Isomeric SMILES: C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O)O
(3)InChI: InChI=1S/C21H34O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-16,18,22-24,26H,3-11H2,1-2H3/t12-,13+,14-,15-,16-,18+,19-,20-,21-/m0/s1
(4)InChIKey: AODPIQQILQLWGS-FDSHTENPSA-N

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