N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-L-aspartic acid
Basic information
- CAS
150840-56-5- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=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
OISZOFVCIIJJJR-VPMAXIODSA-N- Molecular formula
- C42H68N2O7
- Average molar mass
- 713 g/mol
- Monoisotopic mass
- 712.50265251
Names & identifiers
- Preferred name
- N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-L-aspartic acid
- IUPAC
- (2S)-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]butanedioic acid
Names & synonyms
150840-56-5N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-L-aspartic acidL-Aspartic acid, N-(8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)-Betulinic acid NH-HepCO-Asp deriv.DTXSID90934087N'-[N-[3.beta.-Hydroxylup-20(29)-en-28-oyl]-8-aminooctanoyl]-L-aspartic acidN-(8-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)aspartic acid(2S)-2-[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]butanedioic acidL-Aspartic acid, N-[8-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-1-oxooctyl]-N-(8-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)-L-aspartic acid
Database identifiers
- CAS
150840-56-5- PubChem CID
- 463483
- DTXSID
DTXSID90934087
Properties
Computed structural properties
- XLogP
- 8.5
- Topological polar surface area
- 153 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 14
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,360
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Compound notes
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