Methyl 19-hydroxy-12-methyl-11-oxa-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraene-10-carboxylate
PubChem CID: 5315221
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 727.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 19-hydroxy-12-methyl-11-oxa-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C21H24N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VFQFTNYONDVTDQ-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -3.356 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.554 |
| Compound Name | Methyl 19-hydroxy-12-methyl-11-oxa-8,17-diazahexacyclo[11.6.1.110,13.01,9.02,7.017,20]henicosa-2,4,6,14-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.174 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.120629044444445 |
| Inchi | InChI=1S/C21H24N2O4/c1-12-19-8-5-9-23-10-15(24)21(17(19)23)13-6-3-4-7-14(13)22-16(21)20(11-19,27-12)18(25)26-2/h3-8,12,15-17,22,24H,9-11H2,1-2H3 |
| Smiles | CC1C23CC(O1)(C4C5(C2N(CC=C3)CC5O)C6=CC=CC=C6N4)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Nauclea Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Prunus Salicina (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients