5a,2,5-(Methanoxymetheno)-5ah-indeno(4,5-d)oxepin-4,6,10(5H)-trione, 1,2,10a,10b-tetrahydro-1-hydroxy-8,10a,13-trimethyl-, (1R,2S,5R,5aR,10aR,10bR,13S)-
Basic information
- CAS
64364-76-7- Standard SMILES
CC1=CC(=O)[C@@]2(C)C1=CC(=O)[C@@]13CO[C@]4(C)[C@@H](OC(=O)[C@@H]41)[C@H](O)[C@H]23- InChIKey
BHRGGWSNTHQGED-QNHMRRABSA-N- Molecular formula
- C18H18O6
- Average molar mass
- 330.3 g/mol
- Monoisotopic mass
- 330.11033829
Overview
Samaderin A is a quassinoid.
Names & identifiers
- Preferred name
- 5a,2,5-(Methanoxymetheno)-5ah-indeno(4,5-d)oxepin-4,6,10(5H)-trione, 1,2,10a,10b-tetrahydro-1-hydroxy-8,10a,13-trimethyl-, (1R,2S,5R,5aR,10aR,10bR,13S)-
- IUPAC
- (1R,4S,5R,8S,9R,10R,11R)-9-hydroxy-4,11,14-trimethyl-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-6,12,17-trione
Names & synonyms
Samaderin A(-)-Samaderin AFY0R1Q3SD364364-76-7DTXSID903316335a,2,5-(Methanoxymetheno)-5ah-indeno(4,5-d)oxepin-4,6,10(5H)-trione, 1,2,10a,10b-tetrahydro-1-hydroxy-8,10a,13-trimethyl-, (1R,2S,5R,5aR,10aR,10bR,13S)-(1R,4S,5R,8S,9R,10R,11R)-9-hydroxy-4,11,14-trimethyl-3,7-dioxapentacyclo[8.7.0.01,5.04,8.011,15]heptadeca-13,15-diene-6,12,17-trione(1R-(1alpha,2alpha,5alpha,5aalpha,10aalpha,10bbeta,13S*))-1,2,10a,10b-Tetrahydro-1-hydroxy-8,10a,13-trimethyl-5a,2,5-(methanoxymetheno)-5ah-indeno(4,5-d)oxepin-4,6,10(5H)-trione(1R,4S,5R,8S,9R,10R,11R)-9-hydroxy-4,11,14-trimethyl-3,7-dioxapentacyclo(8.7.0.01,5.04,8.011,15)heptadeca-13,15-diene-6,12,17-trioneRefChem:913589DTXCID40282727Samaderine A
Show more names
Samaderin A [MI]UNII-FY0R1Q3SD3SAMADERINS AC08781CHEBI:9018CHEMBL2270648SCHEMBL28529686Q27108215
Properties
Computed structural properties
- XLogP
- -1.1
- Topological polar surface area
- 89.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 808
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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