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Home > Other Building Blocks > 116261-13-3
116261-13-3 | Cholestane-3,16,22-trione (9CI)
CAS No: 116261-13-3 Catalog No: AG000C1U MDL No:
Product Description
Catalog Number:
AG000C1U
Chemical Name:
Cholestane-3,16,22-trione (9CI)
CAS Number:
116261-13-3
Molecular Formula:
C27H42O3
Molecular Weight:
414.6206
IUPAC Name:
10,13-dimethyl-17-(6-methyl-3-oxoheptan-2-yl)-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
InChI:
InChI=1S/C27H42O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h16-18,20-22,25H,6-15H2,1-5H3
InChI Key:
RHEHMJXEVLQKRK-UHFFFAOYSA-N
SMILES:
CC(CCC(=O)[C@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CCC(=O)C2)C)C
Properties
Complexity:
724
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.313g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
414.63g/mol
Monoisotopic Mass:
414.313g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
8
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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