Basic information
- CAS
204199-15-5- Standard SMILES
C/C=C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@H]2C=C(C(C)C)[C@@]34C(=O)O)O[C@H](C)[C@H]1OC- InChIKey
YJGMLBISALRTRW-OOKLOIGGSA-N- Molecular formula
- C34H48O9
- Average molar mass
- 600.7 g/mol
- Monoisotopic mass
- 600.3298331
Names & identifiers
- Preferred name
- Antibiotic GR135402
- IUPAC
- (1R,2S,4R,5R,8R,9S,11S)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-[(2Z,4E)-2-methylhexa-2,4-dienoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Names & synonyms
Antibiotic GR135402RefChem:1077067(1R,2S,4R,5R,8R,9S,11S)-9-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-[(2Z,4E)-2-methylhexa-2,4-dienoyl]oxyoxan-2-yl]oxymethyl]-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 4,4a,5,6,7,7a,8,8a-octahydro-8a-(((6-deoxy-4-O-methyl-3-O-((2Z,4E)-2-methyl-1-oxo-2,4-hexadieny-l)beta-D-altropyranosyl)oxy)methyl)-4-formyl-7-methyl-3-(1-methylethyl)-, (1R,3aR,4S,4aR,7R,7aR,8aS)-
Database identifiers
- CAS
204199-15-5- PubChem CID
- 6444409
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 11
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 1,220
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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