N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-L-serine
Basic information
- CAS
174740-48-8- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)N[C@@H](CO)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
RABABYNRHROYON-VZVRPCTASA-N- Molecular formula
- C41H68N2O6
- Average molar mass
- 685 g/mol
- Monoisotopic mass
- 684.50773789
Names & identifiers
- Preferred name
- N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-L-serine
- 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]-3-hydroxypropanoic acid
Names & synonyms
174740-48-8N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-L-serineL-Serine, N-(8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)-Betulinic acid NH-HepCO-Ser deriv.N'-[N-[3.beta.-Hydroxylup-20(29)-en-28-oyl]-8-aminooctanoyl]-L-serineL-Serine, N-[8-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-1-oxooctyl]-(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]-3-hydroxy-propanoic acid
Database identifiers
- CAS
174740-48-8- PubChem CID
- 463479
Properties
Computed structural properties
- XLogP
- 8.3
- Topological polar surface area
- 136 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 13
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,270
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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