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Also known as: 1516887-33-4, (e)-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid, (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, (3alpha,5beta,6e)-6-ethylidene-3-hydroxy-7-oxocholan-24-oic acid, Schembl17445150, Amy39028
Molecular Formula
C26H40O4
Molecular Weight
416.6  g/mol
InChI Key
RDCBMNFSJFALPG-VRYJCBLKSA-N

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 Weight 416.6 g/mol
Molecular Formula C26H40O4
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass416.29265975 g/mol
Monoisotopic Mass416.29265975 g/mol
Topological Polar Surface Area74.6 Ų
Heavy Atom Count30
Formal Charge0
Complexity741
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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