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862-53-3 | Cholestane-3,7,12,26-tetrol,(3a,5b,7a,12a)- (9CI)
CAS No: 862-53-3 Catalog No: AG004NGF MDL No:
Product Description
Catalog Number:
AG004NGF
Chemical Name:
Cholestane-3,7,12,26-tetrol,(3a,5b,7a,12a)- (9CI)
CAS Number:
862-53-3
Molecular Formula:
C27H48O4
Molecular Weight:
436.6676
IUPAC Name:
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,12-triol
InChI:
InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18+,19-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key:
XJZGNVBLVFOSKJ-XZULNKEGSA-N
SMILES:
OCC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)C[C@H]1[C@H]2[C@H](O)C[C@H]2[C@]1(C)CC[C@H](C2)O)C)C
Properties
Complexity:
624
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
11
Defined Bond Stereocenter Count:
0
Exact Mass:
436.355g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
436.677g/mol
Monoisotopic Mass:
436.355g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
80.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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