N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-L-proline
Basic information
- CAS
150840-65-6- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N3CCC[C@H]3C(=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
VWQVAKKFKMOWQC-LXUHRDAJSA-N- Molecular formula
- C43H70N2O5
- Average molar mass
- 695 g/mol
- Monoisotopic mass
- 694.52847334
Names & identifiers
- Preferred name
- N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-L-proline
- IUPAC
- (2S)-1-[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]octanoyl]pyrrolidine-2-carboxylic acid
Names & synonyms
150840-65-6N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-L-prolineL-Proline, 1-(8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)-DTXSID00934093Betulinic acid NH-HepCO-Pro deriv.1-(8-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}octanoyl)prolineN'-[N-[3.beta.-Hydroxylup-20(29)-en-28-oyl]-8-aminooctanoyl]-L-proline1-(8-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}octanoyl)-L-prolineL-Proline, 1-[8-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-1-oxooctyl]-(2S)-1-[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]octanoyl]pyrrolidine-2-carboxylic acid
Database identifiers
- CAS
150840-65-6- PubChem CID
- 463482
- DTXSID
DTXSID00934093
Properties
Computed structural properties
- XLogP
- 9.7
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 11
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,330
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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