N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)acetic acid
Basic information
- CAS
150840-81-6- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCNC(=O)CC(=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
GYZGMLRYDZPKMW-KUFQZFQGSA-N- Molecular formula
- C40H66N2O5
- Average molar mass
- 655 g/mol
- Monoisotopic mass
- 654.49717321
Names & identifiers
- Preferred name
- N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)acetic 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]heptylamino]-3-oxopropanoic acid
Names & synonyms
150840-81-6N'-(N-3beta-Hydroxylup-20(29)-en-28-oyl)-7-aminoheptyl)carbamoyl)acetic acidPropanoic acid, 3-((7-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)heptyl)amino)-3-oxo-Betulinic acid NH-HepNHCOCH2COOH deriv.DTXSID70934101N'-[N-3.beta.-Hydroxylup-20(29)-en-28-oyl]-7-aminoheptyl]carbamoyl]acetic acid3-[(7-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}heptyl)imino]-3-hydroxypropanoic acid3-[(7-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}heptyl)imino]-3-hydroxypropanoic 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]heptylamino]-3-oxo-propanoic acidPropanoic acid, 3-[[7-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]heptyl]amino]-3-oxo-
Database identifiers
- CAS
150840-81-6- PubChem CID
- 463474
- DTXSID
DTXSID70934101
Properties
Computed structural properties
- XLogP
- 8.9
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,210
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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