Basic information
- CAS
98086-60-3- Standard SMILES
C=C(C)C12OC3(c4ccccc4)OC1C1C4OC4(CO)C(O)C4(O)C(=O)C(C)CC4C1(O3)C(C)C2OC(=O)c1ccccc1- InChIKey
PDCNPZNDXUXVKI-UHFFFAOYSA-N- Molecular formula
- C34H36O10
- Average molar mass
- 604.6 g/mol
- Monoisotopic mass
- 604.23084734
Overview
Daphnetoxin, 12-(benzoyloxy)-1,2-dihydro-, (12-beta)- has been reported in Daphne aurantiaca with data available.
Names & identifiers
- Preferred name
- Daphnetoxin, 12-(benzoyloxy)-1,2-dihydro-, (12-beta)-
- IUPAC
- [6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoate
Names & synonyms
Daphnetoxin, 12-(benzoyloxy)-1,2-dihydro-, (12-beta)-98086-60-3(6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo(12.4.1.01,11.02,6.08,10.012,16)nonadecan-17-yl) benzoate[6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-5-oxo-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadecan-17-yl] benzoateRefChem:336626DTXSID809134625,5a-Dihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-6-oxo-2-phenyl-10a-(prop-1-en-2-yl)dodecahydro-2H,3bH-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-10-yl benzoate
Database identifiers
- CAS
98086-60-3- PubChem CID
- 175778
- DTXSID
DTXSID80913462
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 144 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 6
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,260
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…