Kobutimycin A
Basic information
- CAS
145458-91-9- Standard SMILES
CC(=O)OC(C)C(/C=C1/C=C(C)C2=NCCC3OC213)OC(=O)C(C)C- InChIKey
MRUZXUQKRAPYFF-ZROIWOOFSA-N- Molecular formula
- C19H25NO5
- Average molar mass
- 347.4 g/mol
- Monoisotopic mass
- 347.1732729
Overview
Kobutimycin A is an organonitrogen heterocyclic compound and a gitoxigenin.
Names & identifiers
- Preferred name
- Kobutimycin A
- IUPAC
- [(1Z)-3-acetyloxy-1-(8-methyl-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)butan-2-yl] 2-methylpropanoate
- English name
- kobutimycin A
- Molecular formula
- C19H25NO5
- Molecular weight
- 347.41
Names & synonyms
Kobutimycin A145458-91-95-Methyl-7-(2'-(2''-methylpropionyloxy)-3'-acetoxy)butylidene-1a,2,3,7-tetrahydrocyclopent(b)oxireno(c)pyridine[(1Z)-3-acetyloxy-1-(8-methyl-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)butan-2-yl] 2-methylpropanoatePropanoic acid, 2-methyl-, 2-(acetyloxy)-1-((2,3-dihydro-5-methylcyclopent(b)oxireno(c)pyridin-7(1aH)-ylidene)methyl)propyl ester, (Z)-(+)-((1Z)-3-acetyloxy-1-(8-methyl-2-oxa-6-azatricyclo(5.3.0.01,3)deca-6,8-dien-10-ylidene)butan-2-yl) 2-methylpropanoateRefChem:151350SCHEMBL29884532CHEBI:201165Propanoic acid, 2-methyl-, 2-(acetyloxy)-1-[(Z)-[2,3-dihydro-5-methylcyclopent[b]oxireno[c]pyridin-7(1aH)-ylidene]methyl]propyl ester (9CI)
Database identifiers
- CAS
145458-91-9- PubChem CID
- 6444178
- ChEBI
CHEBI:201165
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 77.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 690
Physicochemical properties
- Boiling point
- 465.6 · 465.6±45.0 °C(Predicted)
- Density
- 1.27 · 1.27±0.1 g/cm3(Predicted)
- pka
- 7.54 · 7.54±0.20(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…