CAS 1516887-33-4

1 2D Structure

CAS 1516887-33-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-4-[(3R,5R,6E,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]pentanoic acid

2.1.2 InChI

InChI=1S/C26H40O4/c1-5-17-21-14-16(27)10-12-26(21,4)20-11-13-25(3)18(15(2)6-9-22(28)29)7-8-19(25)23(20)24(17)30/h5,15-16,18-21,23,27H,6-14H2,1-4H3,(H,28,29)/b17-5+/t15-,16-,18-,19+,20+,21+,23+,25-,26-/m1/s1

2.1.3 InChI Key

RDCBMNFSJFALPG-VRYJCBLKSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1516887-33-4

2. (e)-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic Acid

3. (4r)-4-[(3r,5r,6e,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]pentanoic Acid

4. (3alpha,5beta,6e)-6-ethylidene-3-hydroxy-7-oxocholan-24-oic Acid

5. Schembl17445150

6. Amy39028

7. Mfcd28411244

8. Zinc139235351

9. Ds-9964

10. (r)-4-((3r5r8s9s10r13r14s17re)-6-ethylidene-3-hydroxy-1013-dimethyl-7-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic Acid

11. F11527

12. A854863

13. E-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic Acid

14. (r)-4-((3r,5r,8s,9s,10r,13r,14s,17r,e)-6-ethylidene-3-hydroxy-10,13-dimethyl-7-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoicacid

2.3 Create Date

2015-02-02

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₄₀O₄
Molecular Weight	416.6 g/mol
XLogP3	5.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	416.29265975 g/mol
Monoisotopic Mass	416.29265975 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	741
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 1516887-33-4

Chemistry

4 End Use API

13 Related Intermediates

Manufacturers/Suppliers

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