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20117-28-6 | Cholestane-3,22-diol, (3β,5α,22S)-
CAS No: 20117-28-6 Catalog No: AG002D8L MDL No:
Product Description
Catalog Number:
AG002D8L
Chemical Name:
Cholestane-3,22-diol, (3β,5α,22S)-
CAS Number:
20117-28-6
Molecular Formula:
C27H48O2
Molecular Weight:
404.6688
IUPAC Name:
(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3S)-3-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]phenanthren-3-ol
InChI:
InChI=1S/C27H48O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h17-25,28-29H,6-16H2,1-5H3/t18-,19-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
InChI Key:
IPYACDRNRIVGLI-DMUCZSEVSA-N
SMILES:
CC(CC[C@@H]([C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C)O)C
Properties
Complexity:
573
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
404.365g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
404.679g/mol
Monoisotopic Mass:
404.365g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.8
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