Basic information
- CAS
51776-39-7- Standard SMILES
CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1- InChIKey
OWODMVTTWPVWQA-UHFFFAOYSA-N- Molecular formula
- C30H46O7
- Average molar mass
- 518.7 g/mol
- Monoisotopic mass
- 518.3243538
Names & identifiers
- Preferred name
- 2,3,23-Trihydroxyolean-12-ene-28,29-dioic acid
- IUPAC
- 10,11-dihydroxy-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
Names & synonyms
DTXSID409660902,3,23-Trihydroxyolean-12-ene-28,29-dioic acidRefChem:1059159DTXCID201393741PhytolaccatoxinNSC249338
Database identifiers
- CAS
51776-39-7- PubChem CID
- 317501
- DTXSID
DTXSID40966090
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,040
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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