1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(7R,8R,9S,13S,14S)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

2.1.2 InChI

InChI=1S/C21H32O3/c1-13-11-14-12-21(23-3,24-4)10-8-15(14)16-7-9-20(2)17(19(13)16)5-6-18(20)22/h13,16-17,19H,5-12H2,1-4H3/t13-,16-,17+,19-,20+/m1/s1

2.1.3 InChI Key

RKALVZFWSBYRNC-HIHRSEIJSA-N

2.1.4 Canonical SMILES

CC1CC2=C(CCC(C2)(OC)OC)C3C1C4CCC(=O)C4(CC3)C

2.1.5 Isomeric SMILES

C[C@@H]1CC2=C(CCC(C2)(OC)OC)[C@@H]3[C@@H]1[C@@H]4CCC(=O)[C@]4(CC3)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 88247-84-1

2. 7alpha-methyl-3,3-dimethoxy-5(10)-estrene-17-one

3. (7r,8r,9s,13s,14s)-3,3-dimethoxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

4. 7 A-methyl-3,3-dimethoxy-5(10)-estrene-17-one

5. 7a -methyl-3,3-dimethoxy-5(10)-estrene-17-one

6. Schembl1221866

7. Dtxsid50572202

8. Mfcd08063855

9. Zinc26892511

10. Akos015896692

11. Ac-32557

12. 247m841

13. Q-102809

14. (7alpha)-3,3-dimethoxy-7-methylestr-5(10)-en-17-one

15. 7-alpha-methyl-3,3-dimethoxy -5(10)-estrene-17-one

16. 7

17. A Inverted Exclamation Mark-methyl-3,3-dimethoxy-5(10)-estrene-17-one

2.3 Create Date

2007-02-09

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₂O₃
Molecular Weight	332.5 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	332.23514488 g/mol
Monoisotopic Mass	332.23514488 g/mol
Topological Polar Surface Area	35.5 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	574
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

CAS 88247-84-1