1 2D Structure

2D Structure

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-yl] acetate

2.1.2 InChI

InChI=1S/C21H29IO2/c1-13(23)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(22)21(17,3)11-9-18(16)20/h4,7,15-18H,5-6,8-12H2,1-3H3/t15-,16-,17-,18-,20-,21-/m0/s1

2.1.3 InChI Key

OFYWDQNTPMUZEH-ZKHIMWLXSA-N

2.1.4 Canonical SMILES

CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC=C4I)C)C

2.1.5 Isomeric SMILES

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4I)C)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 114611-53-9

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

3. [(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-yl] Acetate

4. (3beta)-17-iodoandrosta-5,16-dien-3-yl Acetate

5. Schembl10273608

6. Amy6947

7. Dtxsid10475467

8. Bcp12289

9. Zinc82048842

10. Akos016004091

11. Ac-25766

12. D88128

13. A894182

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

2.3 Create Date

2007-02-05

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₉IO₂
Molecular Weight	440.4 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	440.12123 g/mol
Monoisotopic Mass	440.12123 g/mol
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	621
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

CAS 114611-53-9

CAS 114611-53-9

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