Meliatoxin B2
Basic information
- CAS
87617-80-9- Standard SMILES
CC(=O)OC1C(OC(C)=O)C2(C)C(OC(=O)C(C)C)OCC3(C1O)C2CC(O)C1(C)C2CC(=O)C(c4ccoc4)C2(C)CC(=O)C13- InChIKey
RVDWIBIPETYACU-UHFFFAOYSA-N- Molecular formula
- C34H44O12
- Average molar mass
- 644.7 g/mol
- Monoisotopic mass
- 644.28327683
Overview
2,3-Bis(acetyloxy)-17-(furan-3-yl)-1,7-dihydroxy-4,8,13-trimethyl-11,16-dioxohexadecahydro-4,10-(methanooxymethano)cyclopenta[a]phenanthren-20-yl 2-methylpropanoate has been reported in Melia azedarach with data available.
Names & identifiers
- Preferred name
- Meliatoxin B2
- IUPAC
- [19,20-diacetyloxy-6-(furan-3-yl)-11,18-dihydroxy-5,10,14-trimethyl-3,7-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylpropanoate
Names & synonyms
Meliatoxin B287617-80-924-Norchola-20,22-diene-4-carboxaldehyde, 2,3-bis(acetyloxy)-4,8-dimethyl-11,15-dioxo-21,23-epoxy-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,17-alpha)-RefChem:351967DTXSID6010076992,3-Bis(acetyloxy)-17-(furan-3-yl)-1,7-dihydroxy-4,8,13-trimethyl-11,16-dioxohexadecahydro-4,10-(methanooxymethano)cyclopenta[a]phenanthren-20-yl 2-methylpropanoate7,8-Bis(acetyloxy)-1-(furan-3-yl)-4,9-dihydroxy-3b,6,11a-trimethyl-2,10-dioxohexadecahydro-6,9a-(methanooxymethano)cyclopenta[a]phenanthren-14-yl 2-methylpropanoate
Database identifiers
- CAS
87617-80-9- PubChem CID
- 174646
- DTXSID
DTXSID601007699
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 176 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 8
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,330
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