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88179-71-9 | Chola-4,6-dien-24-oicacid, 3-oxo-
CAS No: 88179-71-9 Catalog No: AG004EVO MDL No:
Product Description
Catalog Number:
AG004EVO
Chemical Name:
Chola-4,6-dien-24-oicacid, 3-oxo-
CAS Number:
88179-71-9
Molecular Formula:
C24H34O3
Molecular Weight:
370.5250
IUPAC Name:
(4R)-4-[(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
InChI:
InChI=1S/C24H34O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h5-6,14-15,18-21H,4,7-13H2,1-3H3,(H,26,27)/t15-,18+,19-,20+,21+,23+,24-/m1/s1
InChI Key:
CREVIXFSUWYGRJ-IHMUCKAYSA-N
SMILES:
OC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC(=O)CC[C@]12C)C
Properties
Complexity:
704
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
370.251g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
370.533g/mol
Monoisotopic Mass:
370.251g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
Literature
| Title | Journal |
|---|---|
| Aberrant lipid metabolism in hepatocellular carcinoma revealed by plasma metabolomics and lipid profiling. | Cancer research 20111101 |
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