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Also known as: 34184-82-2, Einecs 251-868-4, (8s,10s,13s,14s,17r)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one, Dtxsid80187782, Ec 251-868-4, 21-desacetoxy anecortave
Molecular Formula
C21H28O3
Molecular Weight
328.4  g/mol
InChI Key
ARJWMUSCDIJFLB-GVVDHYSOSA-N

34184-82-2
1 2D Structure

34184-82-2

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(8S,10S,13S,14S,17R)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
2.1.2 InChI
InChI=1S/C21H28O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h7,12,16,18,24H,4-6,8-11H2,1-3H3/t16-,18+,19+,20+,21+/m1/s1
2.1.3 InChI Key
ARJWMUSCDIJFLB-GVVDHYSOSA-N
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 34184-82-2

2. Einecs 251-868-4

3. (8s,10s,13s,14s,17r)-17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthren-3-one

4. Dtxsid80187782

5. Ec 251-868-4

6. 21-desacetoxy Anecortave

7. Schembl143000

8. Dtxcid40110273

9. Ns00004229

10. 17alpha-hydroxypregna-4,9(11)-diene-3,20-dione

11. 17-hydroxypregna-4,9(11)-diene-3,20-dione; 17-hydroxypregn-4,9(11)-diene-3,20-dione

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 328.4 g/mol
Molecular Formula C21H28O3
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area54.4
Heavy Atom Count24
Formal Charge0
Complexity687
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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