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140696-50-0 | Cholestane-3,7,12,24-tetrol, 26,27-epoxy-, (3α,5β,7α,12α,24R)- (9CI)
CAS No: 140696-50-0 Catalog No: AG001COV MDL No:
Product Description
Catalog Number:
AG001COV
Chemical Name:
Cholestane-3,7,12,24-tetrol, 26,27-epoxy-, (3α,5β,7α,12α,24R)- (9CI)
CAS Number:
140696-50-0
Molecular Formula:
C27H46O5
Molecular Weight:
450.6511
IUPAC Name:
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R,5R)-5-hydroxy-5-(oxetan-3-yl)pentan-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/C27H46O5/c1-15(4-7-22(29)16-13-32-14-16)19-5-6-20-25-21(12-24(31)27(19,20)3)26(2)9-8-18(28)10-17(26)11-23(25)30/h15-25,28-31H,4-14H2,1-3H3/t15-,17+,18-,19-,20+,21+,22-,23-,24+,25+,26+,27-/m1/s1
InChI Key:
BRMNQDHWLGWYSD-JPLAUYQNSA-N
SMILES:
O[C@@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@@H](CC[C@H](C1COC1)O)C)C)O)C
Properties
Complexity:
681
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
12
Defined Bond Stereocenter Count:
0
Exact Mass:
450.335g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
450.66g/mol
Monoisotopic Mass:
450.335g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
90.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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