Basic information
- CAS
58462-33-2- Standard SMILES
C/C=C1/C[N@@+]2(C)[C@H]3C[C@@H]1[C@@](CO)(C(=O)OC)[C@@H]2Cc1c3[nH]c2ccccc12.[I-]- InChIKey
VVOSRYHOWNMDIG-PVFPYHDPSA-M- Molecular formula
- C22H27IN2O3
- Average molar mass
- 494.4 g/mol
- Monoisotopic mass
- 494.10664
Names & identifiers
- Preferred name
- Macusine A iodide
- IUPAC
- methyl (1S,12S,13R,14S,15E,17R)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraene-13-carboxylate iodide
Names & synonyms
Macusine A iodide16-Epimacusine C iodideUNII-964B970QGG964B970QGGSarpaganium, 17-hydroxy-16-(methoxycarbonyl)-4-methyl-, iodide, (16R)-Sarpaganium, 17-hydroxy-16-(methoxycarbonyl)-4-methyl-, iodide (1:1), (16R)-58462-33-2Q27271859
Database identifiers
- CAS
58462-33-2- PubChem CID
- 91617841
- UNII
- 964B970QGG
Properties
Computed structural properties
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 678
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…