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1249-79-2 | Cholesta-3,5-diene, 3-methyl-
CAS No: 1249-79-2 Catalog No: AG000MVA MDL No:
Product Description
Catalog Number:
AG000MVA
Chemical Name:
Cholesta-3,5-diene, 3-methyl-
CAS Number:
1249-79-2
Molecular Formula:
C28H46
Molecular Weight:
382.6648
IUPAC Name:
(8S,9S,10R,13R,14S,17R)-3,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene
InChI:
InChI=1S/C28H46/c1-19(2)8-7-9-21(4)24-12-13-25-23-11-10-22-18-20(3)14-16-27(22,5)26(23)15-17-28(24,25)6/h10,18-19,21,23-26H,7-9,11-17H2,1-6H3/t21-,23+,24-,25+,26+,27+,28-/m1/s1
InChI Key:
AZUUAEYWJRSEKQ-OKPKYCIKSA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(=C2)C)C)C
Properties
Complexity:
636
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
382.36g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
382.676g/mol
Monoisotopic Mass:
382.36g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.7
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