3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid
Basic information
- CAS
174740-65-9- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)c3cccc(C(=O)O)c3)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
DDTODHOOWWGGLD-LWGJPUDRSA-N- Molecular formula
- C45H68N2O5
- Average molar mass
- 717 g/mol
- Monoisotopic mass
- 716.51282327
Names & identifiers
- Preferred name
- 3-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acid
- IUPAC
- 3-[7-[[(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]heptylcarbamoyl]benzoic acid
Names & synonyms
174740-65-93-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acidBenzoic acid, 3-(((7-(((3beta-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)heptyl)amino)carbonyl)DTXSID609385773-[N-3.beta.-Hydroxylup-20(29)-en-28-oyl]-7-aminoheptyl]carbamoyl]benzoic acid3-[7-[[(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]heptylcarbamoyl]benzoic acid3-{[(7-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}heptyl)imino](hydroxy)methyl}benzoic acid3-{[(7-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}heptyl)imino](hydroxy)methyl}benzoic acidBenzoic acid, 3-[[[7-[[(3.beta.-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]heptyl]amino]carbonyl]
Database identifiers
- CAS
174740-65-9- PubChem CID
- 463499
- DTXSID
DTXSID60938577
Properties
Computed structural properties
- XLogP
- 10.4
- 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
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