Verrucarin A mono ketone
Basic information
- CAS
74516-63-5- Standard SMILES
CC1=CC2OC3CC4OC(=O)/C=C/C=C/C(=O)OCCC(C)C(O)C(=O)OCC2(CC1=O)C4(C)C31CO1- InChIKey
GOTYCQXAAKQUOD-YDFGWWAZSA-N- Molecular formula
- C27H32O10
- Average molar mass
- 516.5 g/mol
- Monoisotopic mass
- 516.19954721
Names & identifiers
- Preferred name
- Verrucarin A mono ketone
- IUPAC
- (18E,20E)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone
Names & synonyms
VERRUCARIN A MONO KETONENSC296573NSC-296573(18E,20E)-12-hydroxy-5,13,25-trimethylspiro[2,10,16,23-tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa-4,18,20-triene-26,2'-oxirane]-6,11,17,22-tetrone
Database identifiers
- CAS
74516-63-5- PubChem CID
- 5477173
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 0
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 1,110
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