Dalian Richon Chem

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

1516887-33-4

End Use API

Obeticholic Acid

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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