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CAS 34184-82-2

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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

1 2D Structure

CAS 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 Formula	C₂₁H₂₈O₃
Molecular Weight	328.4 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	54.4
Heavy Atom Count	24
Formal Charge	0
Complexity	687
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1