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2102-31-0 | 5α-Cholestan-3-one, 2α-bromo-5-methyl- (7CI,8CI)
CAS No: 2102-31-0 Catalog No: AG002KNK MDL No:
Product Description
Catalog Number:
AG002KNK
Chemical Name:
5α-Cholestan-3-one, 2α-bromo-5-methyl- (7CI,8CI)
CAS Number:
2102-31-0
Molecular Formula:
C28H47BrO
Molecular Weight:
479.5762
IUPAC Name:
(2R,5S,8S,9S,10R,13R,14S,17R)-2-bromo-5,10,13-trimethyl-17-[(2R)-6-methylheptan-2-yl]-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
InChI:
InChI=1S/C28H47BrO/c1-18(2)8-7-9-19(3)21-10-11-22-20-12-14-26(4)17-25(30)24(29)16-28(26,6)23(20)13-15-27(21,22)5/h18-24H,7-17H2,1-6H3/t19-,20+,21-,22+,23+,24-,26+,27-,28-/m1/s1
InChI Key:
VJESLMVYXPLTHU-MVJJLJOTSA-N
SMILES:
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@]2([C@]1(C)C[C@@H](Br)C(=O)C2)C)C)C
Properties
Complexity:
657
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
9
Defined Bond Stereocenter Count:
0
Exact Mass:
478.281g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
479.587g/mol
Monoisotopic Mass:
478.281g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
10.2
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