Cas no 67896-70-2 (5-BETA-PREGNAN-3-ALPHA, 6-ALPHA, 21-TRIOL-20-ONE)
67896-70-2 structure
Product Name:5-BETA-PREGNAN-3-ALPHA, 6-ALPHA, 21-TRIOL-20-ONE
CAS No:67896-70-2
MF:C21H34O4
MW:350.492267131805
CID:890206
Update Time:2024-03-05
5-BETA-PREGNAN-3-ALPHA, 6-ALPHA, 21-TRIOL-20-ONE Chemical and Physical Properties
Names and Identifiers
-
- 5-BETA-PREGNAN-3-ALPHA, 6-ALPHA, 21-TRIOL-20-ONE
- 5-β-PREGNAN-3-α, 6-α, 21-TRIOL-20-ONE
- Pregnan-20-one, 3,6,21-trihydroxy-, (3α,5β,6α)- (9CI)
-
- Inchi： 1S/C21H34O4/c1-20-8-6-15-13(14(20)3-4-16(20)19(25)11-22)10-18(24)17-9-12(23)5-7-21(15,17)2/h12-18,22-24H,3-11H2,1-2H3/t12-,13+,14+,15+,16-,17+,18+,20+,21-/m1/s1
- InChI Key： XWVOZMWRTHPMOW-STXMOTMYSA-N
- SMILES： [C@@]12([H])C[C@@H]([C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(=O)CO)O
Computed Properties
- Exact Mass: 350.24600
Experimental Properties
- PSA: 77.76000
- LogP: 2.53840
5-BETA-PREGNAN-3-ALPHA, 6-ALPHA, 21-TRIOL-20-ONE Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Min Kim,Jae-Joon Lee,Tengling Ye,Panagiotis E. Keivanidis,Kilwon Cho J. Mater. Chem. C, 2020,8, 1686-1696
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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