17-Iodoandrosta-5,16-Dien-3Beta-Ol

Synopsis, Chemistry

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Also known as: 32138-69-5, 17-iodoandrosta-5,16-dien-3beta-ol, (3beta)-17-iodoandrosta-5,16-dien-3-ol, (3s,8r,9s,10r,13s,14s)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-ol, (3s,8r,9s,10r,13s,14s)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-17-iodo-10,13-dimethyl-1h-cyclopenta[a]phenanthren-3-ol, Schembl939291

Molecular Formula

C₁₉H₂₇IO

Molecular Weight

398.3 g/mol

InChI Key

DHZJEYGWSNDRGN-USOAJAOKSA-N

1 2D Structure

17-Iodoandrosta-5,16-Dien-3Beta-Ol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,8R,9S,10R,13S,14S)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

2.1.2 InChI

InChI=1S/C19H27IO/c1-18-9-7-13(21)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h3,6,13-16,21H,4-5,7-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

2.1.3 InChI Key

DHZJEYGWSNDRGN-USOAJAOKSA-N

2.1.4 Canonical SMILES

CC12CCC(CC1=CCC3C2CCC4(C3CC=C4I)C)O

2.1.5 Isomeric SMILES

C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4I)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 32138-69-5

2. 17-iodoandrosta-5,16-dien-3beta-ol

3. (3beta)-17-iodoandrosta-5,16-dien-3-ol

4. (3s,8r,9s,10r,13s,14s)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1h-cyclopenta[a]phenanthren-3-ol

5. (3s,8r,9s,10r,13s,14s)-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-17-iodo-10,13-dimethyl-1h-cyclopenta[a]phenanthren-3-ol

6. Schembl939291

7. Amy6997

8. Dtxsid40454083

9. Bcp12288

10. Cs-m1865

11. Mfcd00199204

12. Zinc82048847

13. Akos016004244

14. 17-iodoandrosta-5,16-diene-3beta-ol

15. 17-iodo-androsta-5,16-dien-3beta-ol

16. Ac-25765

17. Cs-13060

18. 3beta-hydroxy-17-iodo Androsta-5,16-diene

19. P16973

20. A875694

21. (3s,10r,13s)-17-iodo-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15-dodecahydro-1h-cyclopenta[a]phenanthren-3-ol

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₂₇IO
Molecular Weight	398.3 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	398.11066 g/mol
Monoisotopic Mass	398.11066 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	522
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