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20231-57-6 | Chol-5-en-24-oic acid, 3-hydroxy-, methyl ester, (3β)-
CAS No: 20231-57-6 Catalog No: AG002866 MDL No:
Product Description
Catalog Number:
AG002866
Chemical Name:
Chol-5-en-24-oic acid, 3-hydroxy-, methyl ester, (3β)-
CAS Number:
20231-57-6
Molecular Formula:
C25H40O3
Molecular Weight:
388.5833
IUPAC Name:
methyl (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
InChI:
InChI=1S/C25H40O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h6,16,18-22,26H,5,7-15H2,1-4H3/t16-,18+,19+,20-,21+,22+,24+,25-/m1/s1
InChI Key:
IMNIZYXAQQBADI-OZECAXSSSA-N
SMILES:
COC(=O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)O)C
UNII:
6ZLS7I6QFI
Properties
Complexity:
640
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
388.298g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
388.592g/mol
Monoisotopic Mass:
388.298g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
Literature
| Title | Journal |
|---|---|
| Pharmacophore analysis of the nuclear oxysterol receptor LXRalpha. | Journal of medicinal chemistry 20010315 |
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