Pregn-5-en-20-one,17-hydroxy-3-(sulfooxy)-, (3b)- supplier

Name
(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-sulfooxy-1
EINECS
CAS No. 2477-77-2
Article Data1
CAS DataBase
Density 1.32 g/cm³
Solubility
Melting Point
Formula C₂₁H₃₂O₆S
Boiling Point
Molecular Weight 412.547
Flash Point
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 17-Hydroxypregnenolone sulfate;17α-Hydroxypregnenolone sulfate;
PSA 109.28000
LogP 4.53810

Pregn-5-en-20-one,17-hydroxy-3-(sulfooxy)-, (3b)- Specification

The Pregn-5-en-20-one,17-hydroxy-3-(sulfooxy)-, (3b)-, with the CAS registry number 2477-77-2, is also known as 17-Hydroxypregnenolone sulfate. This chemical's molecular formula is C₂₁H₃₂O₆S and molecular weight is 412.54. What's more, its IUPAC name is [(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate.

Physical properties of Pregn-5-en-20-one,17-hydroxy-3-(sulfooxy)-, (3b)- are: (1)ACD/LogP: 3.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.17; (4)ACD/LogD (pH 7.4): 0.17; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 87.28 Å²; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 104.48 cm³; (15)Molar Volume: 312.3 cm³; (16)Polarizability: 41.41×10^-24cm³; (17)Surface Tension: 56.7 dyne/cm; (18)Density: 1.32 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)OC4CC[C@]2(\C(=C/C[C@H]1[C@H]3[C@@](CC[C@@H]12)(C)[C@@](O)(C(=O)C)CC3)C4)C
(2)Std. InChI: InChI=1S/C21H32O6S/c1-13(22)21(23)11-8-18-16-5-4-14-12-15(27-28(24,25)26)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23H,5-12H2,1-3H3,(H,24,25,26)/t15?,16-,17+,18+,19+,20+,21+/m1/s1
(3)Std. InChIKey: OMOKWYAQVYBHMG-QUPIPBJSSA-N

Product Name

(3S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-3-sulfooxy-1

Pregn-5-en-20-one,17-hydroxy-3-(sulfooxy)-, (3b)- Specification

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