Adipamic acid, N-(carboxymethyl)-, N-3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide

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Basic information

CAS: 81072-21-1
Standard SMILES: C[C@]12CC[C@H](OC(=O)CNC(=O)CCCCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CCC12O
InChIKey: BJXQEBZDXJGTGH-GIFLSGSOSA-N
Molecular formula: C31H45NO8
Average molar mass: 559.7 g/mol
Monoisotopic mass: 559.31451739

Names & identifiers

Preferred name: Adipamic acid, N-(carboxymethyl)-, N-3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolide
IUPAC: 6-[[2-[[(3S,5R,8R,9S,10S,13R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]-2-oxoethyl]amino]-6-oxohexanoic acid
English name: 5-[[(3S,5R,8R,9S,10S,13R,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-f uran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a ]phenanthren-3-yl]oxycarbonylmethylcarbamoyl]pentanoic acid
Molecular formula: C31H45NO8
Molecular weight: 0

Names & synonyms

Digitoxigenin-3-beta-N-(carboxyvaleryl)glycyl ester81072-21-1Card-20(22)-enolide, 3-((((5-carboxy-1-oxopentyl)amino)acetyl)oxy)-14-hydroxy-, (3beta,5beta)Adipamic acid, N-(carboxymethyl)-, N-3-ester with 3-beta,14-dihydroxy-5-beta-card-20(22)-enolideRefChem:317296DTXSID7010017513-{[N-(5-Carboxy-1-hydroxypentylidene)glycyl]oxy}-14-hydroxycard-20(22)-enolide(14xi)-3beta-{[N-(5-Carboxy-1-hydroxypentylidene)glycyl]oxy}-14-hydroxy-5beta-card-20(22)-enolide5-[[(3S,5R,8R,9S,10S,13R,17S)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-f uran-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a ]phenanthren-3-yl]oxycarbonylmethylcarbamoyl]pentanoic acid

Database identifiers

CAS: 81072-21-1
PubChem CID: 3067271
DTXSID: DTXSID701001751

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 139 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 8
Rotatable bonds: 10
Heavy atoms: 40
Formal charge: 0
Complexity: 1,070

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