Basic information
- CAS
150840-31-6- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=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
RIKPHTJUWKAFML-OMDZWSJNSA-N- Molecular formula
- C41H69NO4
- Average molar mass
- 640 g/mol
- Monoisotopic mass
- 639.52265968
Names & identifiers
- Preferred name
- Undecanoic acid, 11-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-
- IUPAC
- 11-[[(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]undecanoic acid
Names & synonyms
RP70034150840-31-6Undecanoic acid, 11-(((3beta)-3-hydroxy-28-oxolup-20(29)-en-28-yl)amino)-CHEMBL278657DTXSID0093407811-{[3,28-Dihydroxylup-20(29)-en-28-ylidene]amino}undecanoic acid11-{[3beta,28-Dihydroxylup-20(29)-en-28-ylidene]amino}undecanoic acidUndecanoic acid, 11-[[(3.beta.)-3-hydroxy-28-oxolup-20(29)-en-28-yl]amino]-11-[[(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]undecanoic acid
Database identifiers
- CAS
150840-31-6- PubChem CID
- 455243
- DTXSID
DTXSID00934078- ChEMBL
CHEMBL278657- Nikkaji
- J739.631G
Properties
Computed structural properties
- XLogP
- 11.2
- Topological polar surface area
- 86.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 13
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,130
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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