Dimethyl 12-ethyl-4-(6-ethyl-8-formyl-2-methoxycarbonyl-5-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),13-diene-10,11-dicarboxylate
PubChem CID: 5315215
Connections displayed (default: 10).
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| Topological Polar Surface Area | 159.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dimethyl 12-ethyl-4-(6-ethyl-8-formyl-2-methoxycarbonyl-5-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),13-diene-10,11-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C45H58N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NXDAIOXOYYWGCB-UHFFFAOYSA-N |
| Fcsp3 | 0.6222222222222222 |
| Logs | -4.544 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.038 |
| Compound Name | Dimethyl 12-ethyl-4-(6-ethyl-8-formyl-2-methoxycarbonyl-5-oxo-8,18-diazatricyclo[9.7.0.012,17]octadeca-1(11),12,14,16-tetraen-2-yl)-10-hydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),13-diene-10,11-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 798.42 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 798.42 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 799.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.894491186206899 |
| Inchi | InChI=1S/C45H58N4O9/c1-7-27-25-48(26-50)22-17-30-29-12-9-10-13-32(29)46-36(30)43(40(53)57-5,19-16-34(27)51)28-14-15-33-31(24-28)44-20-23-49-21-11-18-42(8-2,38(44)49)35(37(52)56-4)45(55,41(54)58-6)39(44)47(33)3/h9-13,18,26-28,35,38-39,46,55H,7-8,14-17,19-25H2,1-6H3 |
| Smiles | CCC1CN(CCC2=C(C(CCC1=O)(C3CCC4=C(C3)C56CCN7C5C(C=CC7)(C(C(C6N4C)(C(=O)OC)O)C(=O)OC)CC)C(=O)OC)NC8=CC=CC=C28)C=O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Bulleyanum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients