Basic information
- CAS
120901-49-7- Standard SMILES
CC(=O)OC1[C@@H](OC(C)=O)c2c3c(n(C#N)c2[C@@H](OC(=O)C(C)C)[C@]1(C)O)C(=O)c1c(O)cccc1C3=O- InChIKey
AXAYEQMDEPTHTO-SJIZWNSKSA-N- Molecular formula
- C26H24N2O10
- Average molar mass
- 524.5 g/mol
- Monoisotopic mass
- 524.14309497
Overview
4-Deacetyl-4-O-isobutyrylkinamycin C has been reported in Saccharothrix with data available.
Names & identifiers
- Preferred name
- Propanoic acid, 2-methyl-, 1,2-bis(acetyloxy)-5-cyano-2,3,4,5,6,11-hexahydro-3,7-dihydroxy-3-methyl-6,11-dioxo-1H-benzo(b)carbazol-4-yl ester, (1S-(1-alpha,2-beta,3-alpha,4-alpha))-
- IUPAC
- [(1S,3S,4R)-1,2-diacetyloxy-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,4-dihydro-1H-benzo[h]carbazol-4-yl] 2-methylpropanoate
- English name
- 4-deacetyl-4-O-isobutyrylkinamycin C
- Molecular formula
- C26H24N2O10
- Molecular weight
- 524.48
Names & synonyms
DTXSID90923592Propanoic acid, 2-methyl-, 1,2-bis(acetyloxy)-5-cyano-2,3,4,5,6,11-hexahydro-3,7-dihydroxy-3-methyl-6,11-dioxo-1H-benzo(b)carbazol-4-yl ester, (1S-(1-alpha,2-beta,3-alpha,4-alpha))-(1S,3S,4R)-1,2-bis(acetyloxy)-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate1,2-Bis(acetyloxy)-5-cyano-3,7-dihydroxy-3-methyl-6,11-dioxo-2,3,4,5,6,11-hexahydro-1H-benzo[b]carbazol-4-yl 2-methylpropanoate4-deacetyl-4-O-isobutyrylkinamycin C
Database identifiers
- CAS
120901-49-7- PubChem CID
- 129304
- DTXSID
DTXSID90923592
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 182 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 7
- Heavy atoms
- 38
- Formal charge
- 0
- Complexity
- 1,100
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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