1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

2.1.2 InChI

InChI=1S/C19H26O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,12,15-17H,4-8,10-11H2,1-2H3/t15-,16-,17-,18-,19-/m0/s1

2.1.3 InChI Key

HNDHDMOSWUAEAW-VMXHOPILSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CC=C2)CCC4=CC(=O)CCC34C

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=CC(=O)CC[C@]34C

2.2 Other Identifiers

2.2.1 UNII

ZUZ4FHD36E

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4,16-androstadien-3-one

2.3.2 Depositor-Supplied Synonyms

1. Androstadienone

2. 4,16-androstadien-3-one

3. 4075-07-4

4. Zuz4fhd36e

5. .delta.4,16-androstadien-3-one

6. (8s,9s,10r,13r,14s)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one

7. Nsc-93234

8. Nsc 93234

9. Unii-zuz4fhd36e

10. (+)-androstadienone

11. Androstadienone [inci]

12. Schembl219161

13. Delta4,16-androstadien-3-one

14. Dtxsid00863314

15. Zinc6067825

16. .delta.(sup4,16)-androstadien-3-one

17. F20841

18. Q2688206

19. (3as,3bs,9ar,9bs,11ar)-9a,11a-dimethyl-3h,3ah,3bh,4h,5h,7h,8h,9h,9ah,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-7-one

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₆O
Molecular Weight	270.4 g/mol
XLogP3	4.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	270.198365449 g/mol
Monoisotopic Mass	270.198365449 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	514
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

Androstadienone

Androstadienone

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