2-[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
Basic information
- CAS
174740-64-8- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)c3ccccc3C(=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
DTARURXGDQCYHQ-JQJARDICSA-N- Molecular formula
- C45H68N2O5
- Average molar mass
- 717 g/mol
- Monoisotopic mass
- 716.51282327
Names & identifiers
- Preferred name
- 2-[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
- IUPAC
- 2-[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
- English name
- Benzoic acid, 2-[[[7-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]a mino]heptyl]amino]carbonyl]
- Molecular formula
- C45H68N2O5
- Molecular weight
- 717.03
Names & synonyms
174740-64-8N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)benzoic acidBenzoic acid, 2-(((7-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)heptyl)amino)carbonyl)2-[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 acidDTXSID00938576N'-[N-3.beta.-Hydroxylup-20(29)-en-28-oyl]-7-aminoheptyl]carbamoyl]benzoic acid2-[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 acid2-{[(7-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}heptyl)imino](hydroxy)methyl}benzoic acid2-{[(7-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}heptyl)imino](hydroxy)methyl}benzoic acid
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
Physicochemical properties
- Boiling point
- 838.735 · 838.735±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.098 · 1.098±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.508 · 3.508±0.36(predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…