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CAS 863239-59-2

Chemistry, 2 End Use API, 15 Related Intermediates

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Also known as: 863239-59-2, Methyl (4r)-4-[(3r,5r,6z,8s,9s,10r,13r,14s,17r)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate, 1516887-32-3, Schembl19894418, Dtxsid101142135, Zinc139235601

Molecular Formula

C₂₇H₄₂O₄

Molecular Weight

430.6 g/mol

InChI Key

SXDZXAFUWCERDJ-CXHHNCLUSA-N

1 2D Structure

CAS 863239-59-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (4R)-4-[(3R,5R,6Z,8S,9S,10R,13R,14S,17R)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

2.1.2 InChI

InChI=1S/C27H42O4/c1-6-18-22-15-17(28)11-13-27(22,4)21-12-14-26(3)19(16(2)7-10-23(29)31-5)8-9-20(26)24(21)25(18)30/h6,16-17,19-22,24,28H,7-15H2,1-5H3/b18-6-/t16-,17-,19-,20+,21+,22+,24+,26-,27-/m1/s1

2.1.3 InChI Key

SXDZXAFUWCERDJ-CXHHNCLUSA-N

2.1.4 Canonical SMILES

CC=C1C2CC(CCC2(C3CCC4(C(C3C1=O)CCC4C(C)CCC(=O)OC)C)C)O

2.1.5 Isomeric SMILES

C/C=C\1/[C@@H]2C[C@@H](CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3C1=O)CC[C@@H]4[C@H](C)CCC(=O)OC)C)C)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 863239-59-2

2. Methyl (4r)-4-[(3r,5r,6z,8s,9s,10r,13r,14s,17r)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoate

3. 1516887-32-3

4. Schembl19894418

5. Dtxsid101142135

6. Zinc139235601

7. Ac-30034

8. (3alpha,5beta)-6-ethylidene-3-hydroxy-7-oxocholan-24-oic Acid Methyl Ester

9. (6z)-3

10. A-hydroxy-6-ethyliden-7-oxo-5y-cholan-24-oic Acid Methyl Ester

11. Z-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic Acid Methyl Ester

12. Cholan-24-oic Acid, 6-ethylidene-3-hydroxy-7-oxo-, Methyl Ester, (3alpha,5beta,6z)-

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₂O₄
Molecular Weight	430.6 g/mol
XLogP3	5.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	430.30830982 g/mol
Monoisotopic Mass	430.30830982 g/mol
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	756
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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CAS Number

863239-59-2

End Use API

Obeticholic Acid

About the Company

Waterstone is an international pharmaceutical company with its main operations in China. The company is ...

Waterstone is an international pharmaceutical company with its main operations in China. The company is focused in discovery, development and commercialization of innovative drugs for the treatment of liver and gastrointestinal diseases. With venture capital investments from internationally well-known firms such as BAR Capital, CID Group, Orbimed, and Acorn Camps, the company has established fully integrated capabilities from R&D, API & Finished Drug Product manufacturing to sales/marketing. The company has a strong management team with cross-border experience and advisors with expertise in drug discovery, regulatory, and GMP manufacturing. On top of the forty marked drugs in China, the company has also built a rich pipeline including Drug Master Files with U.S. FDA , candidates in phase II/III clinical tries with cFDA, and several novel preclinical stage antiviral and oncology candidates

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