Basic information
- CAS
174740-59-1- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)Nc3ccccc3C(=O)O)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
QQFSLQMZRCCYKX-FUZKAIMQSA-N- Molecular formula
- C45H68N2O5
- Average molar mass
- 717 g/mol
- Monoisotopic mass
- 716.51282327
Names & identifiers
- Preferred name
- N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-2-aminobenzoic acid
- IUPAC
- 2-[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]benzoic acid
Names & synonyms
174740-59-1N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-2-aminobenzoic acidBenzoic acid, 2-((8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)amino)-DTXSID00938571N'-[N-3.beta.-Hydroxylup-20(29)-en-28-oyl]-8-aminooctanoyl]-2-aminobenzoic acid2-[(8-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)amino]benzoic acid2-[(8-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)amino]benzoic acid2-[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]benzoic acidBenzoic acid, 2-[[8-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-1-oxooctyl]amino]-
Database identifiers
- CAS
174740-59-1- PubChem CID
- 463496
- DTXSID
DTXSID00938571
Properties
Computed structural properties
- XLogP
- 11
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,360
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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