Basic information
- CAS
126572-73-4- Standard SMILES
CO[C@H]1[C@@H](O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4- InChIKey
OSJFVOAURBIGTC-SFDUFSHASA-N- Molecular formula
- C27H23N3O4
- Average molar mass
- 453.5 g/mol
- Monoisotopic mass
- 453.16885622
Names & identifiers
- Preferred name
- 8-Methoxy-9-methyl-6,7,8,9-tetrahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacene-7,16-diol
- IUPAC
- (2R,3S,4S,6S)-4-hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
Names & synonyms
CHEMBL423731SCHEMBL28786033SCHEMBL30207128DTXSID70925599BDBM50212474(2R,3S,4S,6S)-4-Hydroxy-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one(5S,7S,8S,9R)-8-Methoxy-9-methyl-6,7,8,9-tetrahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacene-7,16-diol8-Methoxy-9-methyl-6,7,8,9-tetrahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacene-7,16-diol
Database identifiers
- CAS
126572-73-4- PubChem CID
- 196804
- DTXSID
DTXSID70925599- ChEMBL
CHEMBL423731
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 77.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 886
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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