4-{[Lup-20(29)-en-3beta-yl]oxy}-4-oxobutanoic acid
Basic information
- CAS
162758-06-7- Standard SMILES
C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12- InChIKey
DUQCBSNULPNJTA-DEQFNRORSA-N- Molecular formula
- C34H54O4
- Average molar mass
- 526.8 g/mol
- Monoisotopic mass
- 526.4022102
Names & identifiers
- Preferred name
- 4-{[Lup-20(29)-en-3beta-yl]oxy}-4-oxobutanoic acid
- IUPAC
- 4-[[(1R,3aR,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]oxy]-4-oxobutanoic acid
Names & synonyms
SCHEMBL6741278CHEMBL3310426DTXSID001218474162758-06-74-{[Lup-20(29)-en-3beta-yl]oxy}-4-oxobutanoic acidLup-20(29)-en-3-ol, 3-(hydrogen butanedioate), (3I(2))-
Database identifiers
- CAS
162758-06-7- PubChem CID
- 12095952
- DTXSID
DTXSID001218474- ChEMBL
CHEMBL3310426
Properties
Computed structural properties
- XLogP
- 9.9
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 998
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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