(4R)-N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-4-amino-6-methylheptanoic acid

Substructure search Find similar structures

Basic information

CAS: 174740-57-9
Standard SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@H](CCC(=O)O)CC(C)C)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: ZHILRHGTUQVDGQ-HPGDPWOZSA-N
Molecular formula: C46H78N2O5
Average molar mass: 739.1 g/mol
Monoisotopic mass: 738.59107359

Names & identifiers

Preferred name: (4R)-N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-4-amino-6-methylheptanoic acid
IUPAC: (4R)-4-[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]-6-methylheptanoic acid

Names & synonyms

174740-57-9(4R)-N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-4-amino-6-methylheptanoic acidHeptanoic acid, 4-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-6-methyl-DTXSID30938569(4R)-4-[(8-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)amino]-6-methylheptanoic acid(4R)-4-[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]-6-methyl-heptanoic acid(4R)-N'-[N-3.beta.-Hydroxylup-20(29)-en-28-oyl]-8-aminooctanoyl]-4-amino-6-methylheptanoic acid4-[(8-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)amino]-6-methylheptanoic acidHeptanoic acid, 4-[[8-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-1-oxooctyl]amino]-6-methyl-

Database identifiers

CAS: 174740-57-9
PubChem CID: 463495
DTXSID: DTXSID30938569

Properties

Computed structural properties

XLogP: 11
Topological polar surface area: 116 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 5
Rotatable bonds: 16
Heavy atoms: 53
Formal charge: 0
Complexity: 1,340

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…