Kobutimycin B
Basic information
- CAS
145458-92-0- Standard SMILES
CCC(C)C(=O)OC(/C=C1/C=C(C)C2=NCCC3OC213)C(C)OC(C)=O- InChIKey
UHLRWDQYLLEDGJ-GDNBJRDFSA-N- Molecular formula
- C20H27NO5
- Average molar mass
- 361.4 g/mol
- Monoisotopic mass
- 361.18892296
Overview
Kobutimycin B is an organonitrogen heterocyclic compound and a gitoxigenin.
Names & identifiers
- Preferred name
- Kobutimycin B
- 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-methylbutanoate
- English name
- kobutimycin B
- Molecular formula
- C20H27NO5
- Molecular weight
- 361.43
Names & synonyms
Kobutimycin B145458-92-05-Methyl-7-(2'-(2''-methylbutyryloxy)-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-methylbutanoateButanoic 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-methylbutanoateRefChem:151351SCHEMBL29884971CHEBI:215330Butanoic 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
145458-92-0- PubChem CID
- 6444179
- ChEBI
CHEBI:215330- Nikkaji
- J518.581E
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 77.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 8
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 707
Physicochemical properties
- Boiling point
- 477.403 · 477.403±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.252 · 1.252±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 7.566 · 7.566±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…