Basic information
- CAS
73336-40-0- Standard SMILES
CCOC1CC(=O)C2(C)C3CCC4(C)C(C(C)C5CC(C)=C(CO)C(=O)O5)CCC4C3CC3OC32C1O- InChIKey
HMQRGVVCWGIDPE-UHFFFAOYSA-N- Molecular formula
- C30H44O7
- Average molar mass
- 516.7 g/mol
- Monoisotopic mass
- 516.30870374
Names & identifiers
- Preferred name
- 3-Ethoxy-2,3-dihydrowithaferin-A
- IUPAC
- 5-ethoxy-6-hydroxy-15-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
Names & synonyms
NSC32841873336-40-03-Ethoxy-2,3-dihydrowithaferin-ADTXSID50330884NSC-3284183-Ethoxy-4,27-dihydroxy-5,6:22,26-diepoxyergost-24-ene-1,26-dione
Database identifiers
- CAS
73336-40-0- PubChem CID
- 433362
- DTXSID
DTXSID50330884
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,020
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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