CAS 114611-53-9

Chemistry, 1 End Use API, 9 Related Intermediates

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1 Suppliers

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 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

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CAS Number

114611-53-9

Intermediate Name

17-Iodoandrosta-5,16-dien-3beta-ace...

About the Company

Dalian Richon Chem. Co., Ltd is a high-tech enterprise professionally involved in research and developmen...

Dalian Richon Chem. Co., Ltd is a high-tech enterprise professionally involved in research and development, manufacturing process and sales service of pharmaceutical intermediates and APIs. It has passed ISO9001:2000 international quality management system certificate. Its business scope includes development and manufacturing of APIs and pharmaceutical intermediates, contract development and manufacturing for domestic and international pharmaceutical companies, technical consultation, service and transfer.

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