Meliatoxin A2
Basic information
- CAS
87617-82-1- Standard SMILES
CC(=O)OC1C(OC(C)=O)C2(C)C(OC(=O)C(C)C)OCC3(C1O)C2CC(O)C1(C)C3C(=O)CC2(C)C(c3ccoc3)CC3OC321- InChIKey
RYOHUDAYJZTZOF-UHFFFAOYSA-N- Molecular formula
- C34H44O12
- Average molar mass
- 644.7 g/mol
- Monoisotopic mass
- 644.28327683
Overview
2,3-Bis(acetyloxy)-9-(furan-3-yl)-1,6-dihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxiren-14-yl 2-methylpropanoate has been reported in Melia azedarach with data available.
Names & identifiers
- Preferred name
- Meliatoxin A2
- IUPAC
- [20,21-diacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylpropanoate
Names & synonyms
Meliatoxin A287617-82-124-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-14,15:21,23-diepoxy-4,8-dimethyl-11-oxo-1,7,19-trihydroxy-, cyclic 4,19-(2-methyl-1-oxopropylacetal), (1-alpha,2-alpha,3-alpha,4-beta(S),5-alpha,7-alpha,13-alpha,14-beta,15-beta,17-alpha)-RefChem:351966DTXSID1010077012,3-bis(acetyloxy)-9-(furan-3-yl)-1,6-dihydroxy-4,6a,9a-trimethyl-11-oxotetradecahydro-1H-4,11b-(methanooxymethano)naphtho[1',2':6,7]indeno[1,7a-b]oxiren-14-yl 2-methylpropanoate
Database identifiers
- CAS
87617-82-1- PubChem CID
- 174648
- DTXSID
DTXSID101007701
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 171 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,350
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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