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25182-80-3 | Cholestan-3-ol, 5,6-dibromo-, (3β)-
CAS No: 25182-80-3 Catalog No: AG002QSF MDL No:
Product Description
Catalog Number:
AG002QSF
Chemical Name:
Cholestan-3-ol, 5,6-dibromo-, (3β)-
CAS Number:
25182-80-3
Molecular Formula:
C27H46Br2O
Molecular Weight:
546.4615
IUPAC Name:
(3S,8S,9S,10R,13R,14S,17R)-5,6-dibromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
InChI:
InChI=1S/C27H46Br2O/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(28)27(29)16-19(30)11-14-26(27,5)23(20)12-13-25(21,22)4/h17-24,30H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,24?,25-,26-,27?/m1/s1
InChI Key:
CEQDUQUVPZBDDR-XXGHXXDPSA-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)O)Br)Br)C)C
EC Number:
246-715-3
Properties
Complexity:
622
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
546.189g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
546.472g/mol
Monoisotopic Mass:
544.192g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
9.9
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