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902762-75-8 | Cholestane-16,22-dione, 3-(acetyloxy)-26-iodo-, (3b,5a,25R)-
CAS No: 902762-75-8 Catalog No: AG006GWJ MDL No:
Product Description
Catalog Number:
AG006GWJ
Chemical Name:
Cholestane-16,22-dione, 3-(acetyloxy)-26-iodo-, (3b,5a,25R)-
CAS Number:
902762-75-8
Molecular Formula:
C29H45IO4
Molecular Weight:
584.5697
IUPAC Name:
[(3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,6R)-7-iodo-6-methyl-3-oxoheptan-2-yl]-10,13-dimethyl-16-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
InChI:
InChI=1S/C29H45IO4/c1-17(16-30)6-9-25(32)18(2)27-26(33)15-24-22-8-7-20-14-21(34-19(3)31)10-12-28(20,4)23(22)11-13-29(24,27)5/h17-18,20-24,27H,6-16H2,1-5H3/t17-,18-,20+,21+,22-,23+,24+,27+,28+,29+/m1/s1
InChI Key:
RRLHDVRBYOBXBS-VBEYQHSESA-N
SMILES:
IC[C@@H](CCC(=O)[C@H]([C@H]1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)OC(=O)C)C)C
Properties
Complexity:
810
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
10
Defined Bond Stereocenter Count:
0
Exact Mass:
584.236g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
584.579g/mol
Monoisotopic Mass:
584.236g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.2
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