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14956-20-8 | Cholestan-6-one, 3-(acetyloxy)-5-bromo-, (3β,5α)-
CAS No: 14956-20-8 Catalog No: AG001LTZ MDL No:
Product Description
Catalog Number:
AG001LTZ
Chemical Name:
Cholestan-6-one, 3-(acetyloxy)-5-bromo-, (3β,5α)-
CAS Number:
14956-20-8
Molecular Formula:
C29H47BrO3
Molecular Weight:
523.5857
IUPAC Name:
[5-bromo-10,13-dimethyl-17-(6-methylheptan-2-yl)-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C29H47BrO3/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(32)29(30)17-21(33-20(4)31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-25H,7-17H2,1-6H3
InChI Key:
YSMYGJURSXWFES-UHFFFAOYSA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)[C@@]2([C@]1(C)CC[C@@H](C2)OC(=O)C)Br)C)C
NSC Number:
128353
Properties
Complexity:
764
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
522.271g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
523.596g/mol
Monoisotopic Mass:
522.271g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
9
Undefined Bond Stereocenter Count:
0
XLogP3:
9
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