17-Acetoxy-5alpha-androsta-2,16-diene

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Also known as: 50588-42-6, (5alpha)-androsta-2,16-dien-17-yl acetate, (5alpha)-androsta-2,16-dien-17-ol 17-acetate, [(5s,8r,9s,10s,13s,14s)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-17-yl] acetate, (5s,8r,9s,10s,13s,14s)-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl acetate, Mfcd00271146

Molecular Formula

C₂₁H₃₀O₂

Molecular Weight

314.5 g/mol

InChI Key

PEPMRHLQYPCJPR-KPKYYQPRSA-N

1 2D Structure

CAS 50588-42-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

2.1.2 InChI

InChI=1S/C21H30O2/c1-14(22)23-19-10-9-17-16-8-7-15-6-4-5-12-20(15,2)18(16)11-13-21(17,19)3/h4-5,10,15-18H,6-9,11-13H2,1-3H3/t15-,16+,17+,18+,20+,21+/m1/s1

2.1.3 InChI Key

PEPMRHLQYPCJPR-KPKYYQPRSA-N

2.1.4 Canonical SMILES

CC(=O)OC1=CCC2C1(CCC3C2CCC4C3(CC=CC4)C)C

2.1.5 Isomeric SMILES

CC(=O)OC1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=CC4)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 50588-42-6

2. (5alpha)-androsta-2,16-dien-17-yl Acetate

3. (5alpha)-androsta-2,16-dien-17-ol 17-acetate

4. [(5s,8r,9s,10s,13s,14s)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-17-yl] Acetate

5. (5s,8r,9s,10s,13s,14s)-10,13-dimethyl-4,5,6,7,8,9,10,11,12,13,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl Acetate

6. Mfcd00271146

7. 17-acetoxy-5alpha-androsta-2,16-diene

8. 17-acetoxy-5?-androsta-2,16-diene

9. Ec 610-545-1

10. Schembl20527966

11. Dtxsid50677362

12. Bcp13480

13. Bcp22386

14. Zinc2562680

15. Akos015907218

16. 17-acetoxy-5 -androsta-2,16-diene

17. 112gi010

18. Cs-0453054

19. 588a426

20. A871512

21. Q-101011

2.3 Create Date

2010-10-28

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₃₀O₂
Molecular Weight	314.5 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	314.224580195 g/mol
Monoisotopic Mass	314.224580195 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	574
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

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