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113626-76-9 | Stigmast-4-ene-3,6-diol, (3β,6β)-
CAS No: 113626-76-9 Catalog No: AG00095U MDL No:MFCD03424239
Product Description
Catalog Number:
AG00095U
Chemical Name:
Stigmast-4-ene-3,6-diol, (3β,6β)-
CAS Number:
113626-76-9
Molecular Formula:
C29H50O2
Molecular Weight:
430.7061
MDL Number:
MFCD03424239
IUPAC Name:
(8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
InChI:
InChI=1S/C29H50O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h16,18-25,27,30-31H,7-15,17H2,1-6H3/t19-,20-,21?,22+,23-,24+,25+,27?,28-,29-/m1/s1
InChI Key:
OOUCIUZOGLWLAN-JNQQNOQWSA-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[C@H](C2=C[C@H](CC[C@]12C)O)O)C
Properties
Complexity:
668
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
430.381g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
430.717g/mol
Monoisotopic Mass:
430.381g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
40.5A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
8.1
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