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CAS 1516887-33-4
PharmaCompass
CAS 1516887-33-4
Also known as: (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)pentanoic acid, 1516887-33-4, Ak198912, (e)-3alpha-hydroxy-6-ethylidene-7-keto-5beta-cholan-24-oic acid, Schembl17445150, Molport-042-624-137
Molecular Formula
C26H40O4
Molecular Weight
416.602  g/mol
InChI Key
RDCBMNFSJFALPG-VRYJCBLKSA-N

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. (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)pentanoic Acid

2. 1516887-33-4

3. Ak198912

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

5. Schembl17445150

6. Molport-042-624-137

7. Rdcbmnfsjfalpg-vryjcblksa-n

8. Mfcd28411244

9. Akos026674092

10. Zinc139235351

11. Acn-040743

12. Ds-9964

13. Sc-96137

14. Cholan-24-oic Acid, 6-ethylidene-3-hydroxy-7-oxo-,

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

16. (r)-4-((3r,5r,8s,9s,10r,13r,14s,17r,e)-6-ethylidene-3-h

17. Ydroxy-10,13-dimethyl-7-oxohexadecahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic Acid

2.3 Create Date
2015-02-02
3 Chemical and Physical Properties
Molecular Weight 416.602 g/mol
Molecular Formula C26H40O4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass416.293 g/mol
Monoisotopic Mass416.293 g/mol
Topological Polar Surface Area74.6 A^2
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
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