Cas no 56630-87-6 (Pregnan-20-one,5,6-epoxy-3,17-dihydroxy-16-methyl-, (3b,5a,6a,16a)- (9CI))
56630-87-6 structure
Product Name:Pregnan-20-one,5,6-epoxy-3,17-dihydroxy-16-methyl-, (3b,5a,6a,16a)- (9CI)
CAS No:56630-87-6
MF:C22H34O4
MW:362.502967357636
CID:375877
PubChem ID:22213524
Update Time:2025-04-19
Pregnan-20-one,5,6-epoxy-3,17-dihydroxy-16-methyl-, (3b,5a,6a,16a)- (9CI) Chemical and Physical Properties
Names and Identifiers
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- Pregnan-20-one,5,6-epoxy-3,17-dihydroxy-16-methyl-, (3b,5a,6a,16a)- (9CI)
- 5alpha,6alpha-epoxy-3beta,17-dihydroxy-16alpha-methylpregnan-20-one
- (3beta,16alpha)-3,17-dihydroxy-16-methyl-5,6-epoxypregnan-20-one
- 56630-87-6
- NS00056159
- EINECS 260-293-8
-
- Inchi： 1S/C22H34O4/c1-12-9-17-15-10-18-21(26-18)11-14(24)5-7-19(21,3)16(15)6-8-20(17,4)22(12,25)13(2)23/h12,14-18,24-25H,5-11H2,1-4H3/t12-,14+,15-,16+,17+,18+,19-,20+,21+,22+/m1/s1
- InChI Key： KJCQIPXVQPRPPF-WOHDBFHPSA-N
- SMILES： O1[C@H]2C[C@H]3[C@@H]4C[C@@H](C)[C@](C(C)=O)([C@@]4(C)CC[C@@H]3[C@@]3(C)CC[C@@H](C[C@@]132)O)O
Computed Properties
- Exact Mass: 362.24570956g/mol
- Monoisotopic Mass: 362.24570956g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 26
- Rotatable Bond Count: 1
- Complexity: 663
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.8
- Topological Polar Surface Area: 70.1?2
Pregnan-20-one,5,6-epoxy-3,17-dihydroxy-16-methyl-, (3b,5a,6a,16a)- (9CI) Related Literature
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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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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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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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