Basic information
- CAS
86851-61-8- Standard SMILES
C=C1C(C2(C)C(OC(C)=O)CC(=O)OC3(C)COC(=O)CC32)C(OC=O)C(OC(=O)C(O)C(C)CC)C2(C)C(c3ccoc3)CC3OC132- InChIKey
OMOVVBIIQSXZSZ-UHFFFAOYSA-N- Molecular formula
- C35H44O13
- Average molar mass
- 672.7 g/mol
- Monoisotopic mass
- 672.27819145
Names & identifiers
- Preferred name
- Substance B
- IUPAC
- [6-(4-acetyloxy-5,9a-dimethyl-2,7-dioxo-4,5a,6,9-tetrahydro-3H-pyrano[3,4-b]oxepin-5-yl)-5-formyloxy-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-hydroxy-3-methylpentanoate
Names & synonyms
Substance BDTXSID7033086186851-61-8RefChem:1099120DTXCID80281956NSC324048NSC-3240486-[4-(Acetyloxy)-5,9a-dimethyl-2,7-dioxooctahydro-2H-pyrano[3,4-b]oxepin-5-yl]-5-(formyloxy)-3-(furan-3-yl)-3a-methyl-7-methylideneoctahydroindeno[1,7a-b]oxiren-4-yl 2-hydroxy-3-methylpentanoate
Database identifiers
- CAS
86851-61-8- PubChem CID
- 433154
- DTXSID
DTXSID70330861
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 177 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 11
- Heavy atoms
- 48
- Formal charge
- 0
- Complexity
- 1,380
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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