2-[[(5R,8S,9S,10S,13S,14S,17R)-3-(carboxymethylsulfanyl)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]acetic acid
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![2-[[(5R,8S,9S,10S,13S,14S,17R)-3-(carboxymethylsulfanyl)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]acetic acid structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220812/3e3fffaa46fd43abac99cd233f1f093e.png "2-[[(5R,8S,9S,10S,13S,14S,17R)-3-(carboxymethylsulfanyl)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]acetic acid")
2-[[(5R,8S,9S,10S,13S,14S,17R)-3-(carboxymethylsulfanyl)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]acetic acid
structure -
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CAS No:
17990-64-6
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Formula:
C25H36O8S2
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Chemical Name:
2-[[(5R,8S,9S,10S,13S,14S,17R)-3-(carboxymethylsulfanyl)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]acetic acid
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Synonyms:
UNII-L8EQ97A9ZV;L8EQ97A9ZV;17990-64-6;3-(bis(carboxymethyl)mercaptole)17-hydroxy-5beta-pregnane-3,11,20-trione;NSC47437;ZINC4705938;NSC 47437;NSC-47437;17-Hydroxy-5beta-pregnane-3,11,20-trione, 3-(bis(carboxymethyl)mercaptole);Q27282834
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CAS No:
2-[[(5R,8S,9S,10S,13S,14S,17R)-3-(carboxymethylsulfanyl)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-11-oxo-1,2,4,5,6,7,8,9,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]sulfanyl]acetic acid Basic Attributes
528.7 g/mol
528.18516045 g/mol
L8EQ97A9ZV
47437
Computed Properties
Molecular Weight:528.7
XLogP3:3.3
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:8
Exact Mass:528.18516045
Monoisotopic Mass:528.18516045
Topological Polar Surface Area:200
Heavy Atom Count:35
Complexity:905
Defined Atom Stereocenter Count:7
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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