Methyl 11-acetyloxy-12-ethyl-4-[(Z)-1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Basic information
- CAS
58005-25-7- Standard SMILES
CCC1(O)CN2CCc3c([nH]c4ccccc34)C1C(/C=C(\C(=O)OC)c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2- InChIKey
JPJKITSCFHYWLR-YQYKVWLJSA-N- Molecular formula
- C46H56N4O9
- Average molar mass
- 809 g/mol
- Monoisotopic mass
- 808.40472938
Overview
JPJKITSCFHYWLR-YQYKVWLJSA-N has been reported in Catharanthus roseus with data available.
Names & identifiers
- Preferred name
- Methyl 11-acetyloxy-12-ethyl-4-[(Z)-1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
- IUPAC
- methyl 11-acetyloxy-12-ethyl-4-[(Z)-1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
Names & synonyms
58005-25-7Methyl 11-acetyloxy-12-ethyl-4-[(Z)-1-(16-ethyl-16-hydroxy-3,13-diazatetracyclo[11.2.2.02,10.04,9]heptadeca-2(10),4,6,8-tetraen-15-yl)-3-methoxy-3-oxoprop-1-en-2-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylateNSC304424NSC-304424CATHARANTHUS ROSEUS ALKALOID B99752 F198
Database identifiers
- CAS
58005-25-7- PubChem CID
- 5477268
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 154 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 11
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,740
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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