1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8R,9S,10R,13S,14S,17S)-4-chloro-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C18H25ClO2/c1-18-9-8-11-10-4-6-15(20)17(19)13(10)3-2-12(11)14(18)5-7-16(18)21/h10-12,14,16,21H,2-9H2,1H3/t10-,11-,12-,14+,16+,18+/m1/s1

2.1.3 InChI Key

OZDDFAQVVGFDJP-YGRHGMIBSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CCC2O)CCC4=C(C(=O)CCC34)Cl

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@H]34)Cl

2.2 Other Identifiers

2.2.1 UNII

VI1001O2DI

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Lentabol

2. Anabol-4-19

3. 13583-21-6

4. Norclostebol [inn]

5. 4-chloro-17beta-hydroxyestr-4-en-3-one

6. Vi1001o2di

7. (8r,9s,10r,13s,14s,17s)-4-chloro-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-one

8. Norclostebolum

9. Unii-vi1001o2di

10. 19-norclostebol

11. Schembl929829

12. Chembl2105170

13. Dtxsid401016377

14. Zinc4217169

15. 4-chloro-17.beta.-hydroxyestr-4-en-3-one

16. Q7050483

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₅ClO₂
Molecular Weight	308.8 g/mol
XLogP3	3.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	308.1543077 g/mol
Monoisotopic Mass	308.1543077 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	511
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Norclostebol