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140851-14-5 | Cholestane-3,7,12,24,26-pentol, (3α,5β,7α,12α,24R,25S)- (9CI)
CAS No: 140851-14-5 Catalog No: AG001CWK MDL No:
Product Description
Catalog Number:
AG001CWK
Chemical Name:
Cholestane-3,7,12,24,26-pentol, (3α,5β,7α,12α,24R,25S)- (9CI)
CAS Number:
140851-14-5
Molecular Formula:
C27H48O5
Molecular Weight:
452.6670
IUPAC Name:
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R,6S)-5,7-dihydroxy-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/C27H48O5/c1-15(5-8-22(30)16(2)14-28)19-6-7-20-25-21(13-24(32)27(19,20)4)26(3)10-9-18(29)11-17(26)12-23(25)31/h15-25,28-32H,5-14H2,1-4H3/t15-,16+,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
InChI Key:
CPKBPCHJXMSTOE-KRHYOPANSA-N
SMILES:
OC[C@@H]([C@@H](CC[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)O)C
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
13
Defined Bond Stereocenter Count:
0
Exact Mass:
452.35g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
452.676g/mol
Monoisotopic Mass:
452.35g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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