Basic information
- CAS
150840-55-4- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCC(=O)NCCC(=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
ZRKCZIFJTFURSB-CNEDUANUSA-N- Molecular formula
- C41H68N2O5
- Average molar mass
- 669 g/mol
- Monoisotopic mass
- 668.51282328
Names & identifiers
- Preferred name
- N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-3-aminopropanoic acid
- IUPAC
- 3-[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]propanoic acid
Names & synonyms
150840-55-4N'-(N-(3beta-Hydroxylup-20(29)-en-28-oyl)-8-aminooctanoyl)-3-aminopropanoic acidbeta-Alanine, N-(8-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-1-oxooctyl)-DTXSID30934086N'-[N-[3.beta.-Hydroxylup-20(29)-en-28-oyl]-8-aminooctanoyl]-3-aminopropanoic acidN-(8-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)-beta-alanine.beta.-Alanine, N-[8-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-1-oxooctyl]-3-[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]propanoic acidN-(8-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}-1-hydroxyoctylidene)-beta-alanine
Database identifiers
- CAS
150840-55-4- PubChem CID
- 463471
- DTXSID
DTXSID30934086
Properties
Computed structural properties
- XLogP
- 8.9
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 13
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,230
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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