SXDZXAFUWCERDJ-CXHHNCLUSA-N

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

SXDZXAFUWCERDJ-CXHHNCLUSA-N

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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Obeticholic Acid

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CAS Number

863239-59-2

Intermediate Name

(3alpha,5beta)-6-Ethylidene-3-hydro...

About the Company

Beijing Lunarsun pharma is a professional manufacturer of API and intermediates. The factory is approved ...

Beijing Lunarsun pharma is a professional manufacturer of API and intermediates. The factory is approved by US FDA. According to EU and US FDA's requirement, we supply following APIs and their intermediates with good quality and competitive price: Aztreonam,Doripenem, Dronedarone Hcl ,Erlotinib HCL, Febuxostat,Gemcitabine HCL, Ivabradine, Imatinib mesylate, Mecobalamin,Moxifloxacin, Nelarabine,Pemetrexed disodium, Posaconazole, Temozolomide, Voriconazole, Tebipenem pivoxil.NOTE: Products covered by valid patents in any country are not offered or supplied to these countries for commercial purpose.

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