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18069-96-0 | Stigmast-7-en-3-one
CAS No: 18069-96-0 Catalog No: AG00228P MDL No:
Product Description
Catalog Number:
AG00228P
Chemical Name:
Stigmast-7-en-3-one
CAS Number:
18069-96-0
Molecular Formula:
C29H48O
Molecular Weight:
412.6908
IUPAC Name:
(9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C29H48O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h11,19-22,25-27H,7-10,12-18H2,1-6H3/t20-,21-,22?,25-,26+,27+,28+,29-/m1/s1
InChI Key:
JWANJDUXWSJWER-XOLJFFFDSA-N
SMILES:
CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2)C
Properties
Complexity:
674
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
412.371g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.702g/mol
Monoisotopic Mass:
412.371g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.7
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