Candletoxin B
Basic information
- CAS
64854-98-4- Standard SMILES
CCC(C)C(=O)OCC1(C)C2C3C=C(CO)CC4(O)C(=O)C(C)=CC4C3(O)C(C)CC21OC(=O)Cc1ccccc1- InChIKey
ZYOWRJJLOWQJNS-UHFFFAOYSA-N- Molecular formula
- C33H42O8
- Average molar mass
- 566.7 g/mol
- Monoisotopic mass
- 566.28796829
Names & identifiers
- Preferred name
- Candletoxin B
- IUPAC
- [1,6-dihydroxy-8-(hydroxymethyl)-4,12,15-trimethyl-5-oxo-13-(2-phenylacetyl)oxy-12-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl 2-methylbutanoate
- English name
- Benzeneacetic acid 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,6,8-trimethyl-1-[(2-methyl-1-oxobutoxy)methyl]-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester
- Molecular formula
- C33H42O8
- Molecular weight
- 566.68
Names & synonyms
Candletoxin B64854-98-4BRN 2320031Benzeneacetic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,6,8-trimethyl-1-((2-methyl-1-oxobutoxy)methyl)-5-oxo-9aH-cyclopropa(3,4)benz(1,2-e)azulen-9a-yl esterDTXSID60983446{4a,7b-dihydroxy-3-(hydroxymethyl)-1,6,8-trimethyl-5-oxo-9a-[(phenylacetyl)oxy]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-1-yl}methyl 2-methylbutanoateBenzeneacetic acid 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,6,8-trimethyl-1-[(2-methyl-1-oxobutoxy)methyl]-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl esterBenzeneacetic acid, 1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-4a,7b-dihydroxy-3-(hydroxymethyl)-1,6,8-trimethyl-1-[(2-methyl-1-oxobutoxy)methyl]-5-oxo-9aH-cyclopropa[3,4]benz[1,2-e]azulen-9a-yl ester (9CI)
Database identifiers
- CAS
64854-98-4- PubChem CID
- 198484
- DTXSID
DTXSID60983446- Nikkaji
- J39.980I
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 130 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,150
Physicochemical properties
- Boiling point
- 551.39 °C · 551.39°C (rough estimate)
- Density
- 1.1168 · 1.1168 (rough estimate)
- refractive index
- 1.49 · 1.4900 (estimate)
- pka
- 11.29 · 11.29±0.70(Predicted)
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Compound notes
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