CAS 863239-59-2

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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