(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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![(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/d62b96472ef543039d746fa81a3ce414.png "(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid")
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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CAS No:
85121-73-9
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Formula:
C24H39IO4
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Chemical Name:
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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Synonyms:
3-iodocholic acid;85121-73-9;3-Iodocholic acid;(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid;DTXSID001005526;Cholan-24-oic acid, 7,12-dihydroxy-3-iodo-, (3alpha,5beta,7alpha,12alpha)-;7,12-dihydroxy-3-iodocholan-24-oic acid
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CAS No:
(4R)-4-[(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-3-iodo-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid Basic Attributes
518.5 g/mol
518.18931 g/mol
Computed Properties
Molecular Weight:518.5
XLogP3:5.8
Hydrogen Bond Donor Count:3
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:518.18931
Monoisotopic Mass:518.18931
Topological Polar Surface Area:77.8
Heavy Atom Count:29
Complexity:640
Defined Atom Stereocenter Count:11
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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