Isotabernamine
Basic information
- CAS
91794-13-7- Standard SMILES
C/C=C1\CN(C)C2Cc3c([nH]c4ccccc34)C(c3ccc4[nH]c5c(c4c3)CCN3CC4CC(CC)C3C5C4)CC1C2C(=O)OC- InChIKey
HAJVEDJHALQANU-GFXGDVFHSA-N- Molecular formula
- C40H48N4O2
- Average molar mass
- 616.8 g/mol
- Monoisotopic mass
- 616.37772679
Names & identifiers
- Preferred name
- Isotabernamine
- IUPAC
- methyl (15Z)-12-(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)-15-ethylidene-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Names & synonyms
Isotabernamine91794-13-7
Database identifiers
- CAS
91794-13-7- PubChem CID
- 6442983
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 64.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,190
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Compound notes
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