(3E,5Z,7R,8R,9S,10S,11R,13Z,15Z,17S)-18-[(2S,3R,4S,6E,10E)-3,9-dihydroxy-4,8-dimethyl-5-oxododeca-6,10-dien-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
Basic information
- CAS
144730-82-5- Standard SMILES
C/C=C/C(O)C(C)/C=C/C(=O)[C@@H](C)[C@H](O)[C@H](C)C1OC(=O)/C(OC)=C\C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)C/C(C)=C\C=C/[C@@H]1OC- InChIKey
QPGTXBRGXJNRGI-CHIFBHFJSA-N- Molecular formula
- C38H60O9
- Average molar mass
- 660.9 g/mol
- Monoisotopic mass
- 660.42373349
Names & identifiers
- Preferred name
- (3E,5Z,7R,8R,9S,10S,11R,13Z,15Z,17S)-18-[(2S,3R,4S,6E,10E)-3,9-dihydroxy-4,8-dimethyl-5-oxododeca-6,10-dien-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
- IUPAC
- (3E,5Z,7R,8R,9S,10S,11R,13Z,15Z,17S)-18-[(2S,3R,4S,6E,10E)-3,9-dihydroxy-4,8-dimethyl-5-oxododeca-6,10-dien-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-one
- English name
- concanamycin G
- Molecular formula
- C38H60O9
- Molecular weight
- 660.88
Names & synonyms
(3E,5Z,7R,8R,9S,10S,11R,13Z,15Z,17S)-18-[(2S,3R,4S,6E,10E)-3,9-dihydroxy-4,8-dimethyl-5-oxododeca-6,10-dien-2-yl]-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-1-oxacyclooctadeca-3,5,13,15-tetraen-2-oneSCHEMBL29885635concanamycin GOxacyclooctadeca-3,5,13,15-tetraen-2-one, 18-(2,8-dihydroxy-1,3,7-trimethyl-4-oxo-5,9-undecadienyl)-8,10-dihydroxy-3,17-dimethoxy-5,7,9,11,13-pentamethyl-, [7R-[3E,5E,7R*,8R*,9S*,10S*,11R*,13E,15E,17S*,18R*(1S*,2R*,3S*,5E,7S*,8R*,9E)]]- (9CI)
Database identifiers
- CAS
144730-82-5- PubChem CID
- 6444259
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 10
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,180
Physicochemical properties
- Boiling point
- 816.4 · 816.4±65.0 °C(Predicted)
- Density
- 1.1 · 1.10±0.1 g/cm3(Predicted)
- pka
- 13.93 · 13.93±0.20(Predicted)
Chemistry & industry
Applications
UsesConcanamycin G has antifungal, antiviral, immunosuppressive, cytotoxic and other activities, and is a specific inhibitor of V-type ATPase (Ki=0.02 nM), which is an important tool for biochemical research[1].
Related reactions
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Compound notes
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