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CAS 114611-53-9 manufacturers and suppliers on PharmaCompass

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CAS 114611-53-9
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

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
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17-Iodoandrosta-5,16-dien-3beta-ol

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