(3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid

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Basic information

CAS: 174740-50-2
Standard SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(=O)O)c3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: KDEXIODLCMZUMC-UTHQSOLLSA-N
Molecular formula: C47H72N2O5
Average molar mass: 745.1 g/mol
Monoisotopic mass: 744.5441234

Names & identifiers

Preferred name: (3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acid
IUPAC: (3S)-3-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-phenylpropanoic acid

Names & synonyms

174740-50-2(3R,S)-N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-3-amino-3-phenylpropionic acidBenzenepropanoic acid, beta-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-, (S)-DTXSID10938562(3R,S)-N'-[N-[3.beta.-Hydroxylup-20(29)-en-28-oyl]-3-amino-3-phenylpropionic acid(3S)-3-[(8-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)amino]-3-phenylpropanoic acid(3S)-3-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-1-isopropenyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]-3-phenyl-propanoic acid3-[(8-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)amino]-3-phenylpropanoic acidBenzenepropanoic acid, .beta.-[[8-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-1-oxooctyl]amino]-, (S)-

Database identifiers

CAS: 174740-50-2
PubChem CID: 463487
DTXSID: DTXSID10938562

Properties

Computed structural properties

XLogP: 10.4
Topological polar surface area: 116 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 14
Heavy atoms: 54
Formal charge: 0
Complexity: 1,390

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Compound notes

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