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136320-61-1 | Chol-8(14)-en-15-one, 24-(dimethylamino)-3-hydroxy-, (3β,5α)- (9CI)
CAS No: 136320-61-1 Catalog No: AG0011NA MDL No:
Product Description
Catalog Number:
AG0011NA
Chemical Name:
Chol-8(14)-en-15-one, 24-(dimethylamino)-3-hydroxy-, (3β,5α)- (9CI)
CAS Number:
136320-61-1
Molecular Formula:
C26H43NO2
Molecular Weight:
401.6251
IUPAC Name:
(3S,5S,9R,10S,13R,17R)-17-[(2R)-5-(dimethylamino)pentan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
InChI:
InChI=1S/C26H43NO2/c1-17(7-6-14-27(4)5)22-16-23(29)24-20-9-8-18-15-19(28)10-12-25(18,2)21(20)11-13-26(22,24)3/h17-19,21-22,28H,6-16H2,1-5H3/t17-,18+,19+,21+,22-,25+,26-/m1/s1
InChI Key:
RLFSWAJQOKQDTD-XVTIOWNMSA-N
SMILES:
CN(CCC[C@H]([C@H]1CC(=O)C2=C3[C@H](CC[C@]12C)[C@@]1(C)CC[C@@H](C[C@@H]1CC3)O)C)C
Properties
Complexity:
682
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
401.329g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
401.635g/mol
Monoisotopic Mass:
401.329g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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