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CHEBI:39712 - 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE

Default Structure
ChEBI IDCHEBI:39712
ChEBI Name2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE
Stars
Last Modified19 June 2014
DownloadsMolfile
FormulaC32H45N3O4S
Net Charge0
Average Mass567.796
Monoisotopic Mass567.31308
SMILES[H]Oc1c([H])c([H])c([H])c(C(=O)N([H])[C@@]([H])(C([H])([H])Sc2c([H])c([H])c([H])c([H])c2[H])[C@]([H])(O[H])C([H])([H])N2C([H])([H])[C@@]3([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]3([H])C([H])([H])[C@@]2([H])C(=O)N([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])c1C([H])([H])[H]
InChIInChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
InChIKeyQAGYKUNXZHXKMR-HKWSIXNMSA-N
ChEBI Ontology
Outgoing Relation(s)
2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE (CHEBI:39712) is a unclassifieds (CHEBI:27189)
Synonyms  Source
2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDEPDBeChem
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-{[(3-hydroxy-2-methylphenyl)carbonyl]amino}-4-(phenylsulfanyl)butyl]decahydroisoquinoline-3-carboxamidePDBeChem
Manual XrefsDatabases
1UNPDBeChem