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74920-44-8 | 6beta-Iodocholesterol
CAS No: 74920-44-8 Catalog No: AG005804 MDL No:
Product Description
Catalog Number:
AG005804
Chemical Name:
6beta-Iodocholesterol
CAS Number:
74920-44-8
Molecular Formula:
C27H45IO
Molecular Weight:
512.5501
IUPAC Name:
(3S,8S,9S,10R,13R,14S,17R)-6-iodo-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]phenanthren-3-ol
InChI:
InChI=1S/C27H45IO/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(28)24-15-19(29)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-23,29H,6-16H2,1-5H3/t18-,19+,20+,21-,22+,23+,26-,27-/m1/s1
InChI Key:
BWBDFSZMGKKIFA-OLSNINGUSA-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)I)C)C
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
512.252g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
512.56g/mol
Monoisotopic Mass:
512.252g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.7
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