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Also known as: 114611-53-9, 17-iodoandrosta-5,16-dien-3beta-ol 3-acetate, [(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, (3beta)-17-iodoandrosta-5,16-dien-3-yl acetate, Schembl10273608, Amy6947
Molecular Formula
C21H29IO2
Molecular Weight
440.4  g/mol
InChI Key
OFYWDQNTPMUZEH-ZKHIMWLXSA-N

CAS 114611-53-9
1 2D Structure

CAS 114611-53-9

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 Weight 440.4 g/mol
Molecular Formula C21H29IO2
XLogP35.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass440.12123 g/mol
Monoisotopic Mass440.12123 g/mol
Topological Polar Surface Area26.3 Ų
Heavy Atom Count24
Formal Charge0
Complexity621
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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