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144535-22-8 | Cholesta-8(14),24-dien-15-one, 3-hydroxy-, (3β,5α)- (9CI)
CAS No: 144535-22-8 Catalog No: AG001JQ5 MDL No:
Product Description
Catalog Number:
AG001JQ5
Chemical Name:
Cholesta-8(14),24-dien-15-one, 3-hydroxy-, (3β,5α)- (9CI)
CAS Number:
144535-22-8
Molecular Formula:
C27H42O2
Molecular Weight:
398.6212
IUPAC Name:
(3S,5S,9R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,4,5,6,7,9,11,12,16,17-dodecahydrocyclopenta[a]phenanthren-15-one
InChI:
InChI=1S/C27H42O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h7,18-20,22-23,28H,6,8-16H2,1-5H3/t18-,19+,20+,22+,23-,26+,27-/m1/s1
InChI Key:
ZAQVWQHOVZZEEC-GGVPDPBRSA-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](CCC=C(C)C)C)C
Properties
Complexity:
727
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
398.318g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
398.631g/mol
Monoisotopic Mass:
398.318g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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