Cas no 6947-47-3 (Pregn-4-ene-3,20-dione,21-(acetyloxy)-1-(acetylthio)-17-hydroxy-, (1a)- (9CI))
6947-47-3 structure
Product Name:Pregn-4-ene-3,20-dione,21-(acetyloxy)-1-(acetylthio)-17-hydroxy-, (1a)- (9CI)
CAS No:6947-47-3
MF:C25H34O6S
MW:462.598866939545
CID:506582
PubChem ID:493987
Update Time:2025-04-19
Pregn-4-ene-3,20-dione,21-(acetyloxy)-1-(acetylthio)-17-hydroxy-, (1a)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Pregn-4-ene-3,20-dione,21-(acetyloxy)-1-(acetylthio)-17-hydroxy-, (1a)- (9CI)
- [2-[(8S,9S,10R,13S,14S,17R)-1-acetylsulfanyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
- Medroxyprogesterone-caproate
- 6947-47-3
- 1-(Acetylthio)-17-hydroxy-3,20-dioxopregn-4-en-21-yl acetate
- NSC 56958
- [2-(1-acetylsulfanyl-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxo-ethyl] acetate
- NSC56958
-
- Inchi： 1S/C25H34O6S/c1-14(26)31-13-21(29)25(30)10-8-19-18-6-5-16-11-17(28)12-22(32-15(2)27)24(16,4)20(18)7-9-23(19,25)3/h11,18-20,22,30H,5-10,12-13H2,1-4H3
- InChI Key： BNBPQUFWHJQUKO-UHFFFAOYSA-N
- SMILES： S(C(C)=O)C1CC(C=C2CCC3C(CCC4(C)C(C(COC(C)=O)=O)(CCC43)O)C21C)=O
Computed Properties
- Exact Mass: 462.20800
- Monoisotopic Mass: 462.20760997g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 32
- Rotatable Bond Count: 6
- Complexity: 895
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 7
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 123?2
Experimental Properties
- PSA: 123.04000
- LogP: 3.63980
Pregn-4-ene-3,20-dione,21-(acetyloxy)-1-(acetylthio)-17-hydroxy-, (1a)- (9CI) Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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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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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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