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13095-38-0 | Cholesta-2,4,6-triene
CAS No: 13095-38-0 Catalog No: AG000V5W MDL No:
Product Description
Catalog Number:
AG000V5W
Chemical Name:
Cholesta-2,4,6-triene
CAS Number:
13095-38-0
Molecular Formula:
C27H42
Molecular Weight:
366.6224
IUPAC Name:
(8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-8,9,11,12,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene
InChI:
InChI=1S/C27H42/c1-19(2)9-8-10-20(3)23-14-15-24-22-13-12-21-11-6-7-17-26(21,4)25(22)16-18-27(23,24)5/h6-7,11-13,19-20,22-25H,8-10,14-18H2,1-5H3/t20-,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key:
QIKNIWLZQDIZOC-HKQCOZBKSA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2C=CC2=CC=CC[C@]12C)C)C
NSC Number:
93240
Properties
Complexity:
634
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
7
Defined Bond Stereocenter Count:
0
Exact Mass:
366.329g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
366.633g/mol
Monoisotopic Mass:
366.329g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.6
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