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120185-34-4 | Cholest-8(14)-en-15-one, 3,25-dihydroxy-, (3β,5α)- (9CI)
CAS No: 120185-34-4 Catalog No: AG000QID MDL No:
Product Description
Catalog Number:
AG000QID
Chemical Name:
Cholest-8(14)-en-15-one, 3,25-dihydroxy-, (3β,5α)- (9CI)
CAS Number:
120185-34-4
Molecular Formula:
C27H44O3
Molecular Weight:
416.6365
IUPAC Name:
(3S,5S,9R,10S,13R,17R)-3-hydroxy-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
InChI:
InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)22-16-23(29)24-20-9-8-18-15-19(28)10-13-26(18,4)21(20)11-14-27(22,24)5/h17-19,21-22,28,30H,6-16H2,1-5H3/t17-,18+,19+,21+,22-,26+,27-/m1/s1
InChI Key:
DXYFRJNQUITWCN-CUSDDEEJSA-N
SMILES:
O[C@H]1CC[C@]2([C@H](C1)CCC1=C3[C@@](CC[C@H]21)(C)[C@H](CC3=O)[C@@H](CCCC(O)(C)C)C)C
Properties
Complexity:
722
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
416.329g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
416.646g/mol
Monoisotopic Mass:
416.329g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.3
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