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145163-97-9 | Stigmast-5-en-7-one, 3-hydroxy-, (3β,24S)-
CAS No: 145163-97-9 Catalog No: AG001KMS MDL No:MFCD20260674
Product Description
Catalog Number:
AG001KMS
Chemical Name:
Stigmast-5-en-7-one, 3-hydroxy-, (3β,24S)-
CAS Number:
145163-97-9
Molecular Formula:
C29H48O2
Molecular Weight:
428.6902
MDL Number:
MFCD20260674
IUPAC Name:
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-3-hydroxy-10,13-dimethyl-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-7-one
InChI:
InChI=1S/C29H48O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(30)16-21(28)17-26(27)31/h17-20,22-25,27,30H,7-16H2,1-6H3/t19-,20+,22+,23-,24+,25+,27+,28+,29-/m1/s1
InChI Key:
ICFXJOAKQGDRCT-HPYBIPJLSA-N
SMILES:
CC[C@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C(=O)C=C2[C@]1(C)CC[C@@H](C2)O)C
Properties
Complexity:
708
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
428.365g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
428.701g/mol
Monoisotopic Mass:
428.365g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.3
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