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516-91-6 | Cholesteryl bromide
CAS No: 516-91-6 Catalog No: AG003OVA MDL No:MFCD00053454
Product Description
Catalog Number:
AG003OVA
Chemical Name:
Cholesteryl bromide
CAS Number:
516-91-6
Molecular Formula:
C27H45Br
Molecular Weight:
449.5502
MDL Number:
MFCD00053454
IUPAC Name:
(3S,8S,9S,10R,13R,14S,17R)-3-bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
InChI:
InChI=1S/C27H45Br/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChI Key:
WDRGNJZPWVRVSN-DPAQBDIFSA-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)CC[C@@H](C2)Br)C)C
EC Number:
208-227-9
Properties
Complexity:
591
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
448.27g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
449.561g/mol
Monoisotopic Mass:
448.27g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10
Literature
| Title | Journal |
|---|---|
| Practical synthesis of 3beta-amino-5-cholestene and related 3beta-halides involving i-steroid and retro-i-steroid rearrangements. | Organic letters 20090205 |
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