Daphnetoxin,12-hydroxy
Basic information
- CAS
30277-03-3- Standard SMILES
C=C(C)C12OC3(c4ccccc4)OC1C1C4OC4(CO)C(O)C4(O)C(=O)C(C)=CC4C1(O3)C(C)C2O- InChIKey
ATCCMDINGQUBOE-UHFFFAOYSA-N- Molecular formula
- C27H30O9
- Average molar mass
- 498.5 g/mol
- Monoisotopic mass
- 498.18898253
Names & identifiers
- Preferred name
- Daphnetoxin,12-hydroxy
- IUPAC
- 6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-phenyl-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Names & synonyms
12-HydroxydaphnetoxinDAPHNETOXIN,12-HYDROXY35302-50-2Daphnetoxin, 12-hydroxy-NSC239073NSC 2390736H-2,8b-Epoxyoxireno(6,7)azuleno(5,4-e)-1,3-benzodioxol-6-one, 3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-5,5a,10-trihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-10a-(1-methylethenyl)-2-phenyl-DTXSID80952639ATCCMDINGQUBOE-UHFFFAOYSA-NNSC-23907330277-03-35,5a,10-Trihydroxy-4a-(hydroxymethyl)-7,9-dimethyl-2-phenyl-10a-(prop-1-en-2-yl)-3a,3b,3c,4a,5,5a,8a,9,10,10a-decahydro-2H,6H-2,8b-epoxyoxireno[6,7]azuleno[5,4-e][1,3]benzodioxol-6-one
Database identifiers
- CAS
30277-03-3、35302-50-2- PubChem CID
- 99841
- DTXSID
DTXSID80952639
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 138 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 3
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,080
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Compound notes
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