[(9R,12R,13Z,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate
PubChem CID: 101277346
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 942.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(9R,12R,13Z,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C30H34N2O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JHWXXJLDNKFDNH-CYDJRZLLSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.892 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.168 |
| Compound Name | [(9R,12R,13Z,16S,17S,18R)-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] 3,4,5-trimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.247 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 502.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.4839882000000015 |
| Inchi | InChI=1S/C30H34N2O5/c1-6-16-15-32-21-13-18(16)25-22(32)14-30(19-9-7-8-10-20(19)31(2)27(21)30)28(25)37-29(33)17-11-23(34-3)26(36-5)24(12-17)35-4/h6-12,18,21-22,25,27-28H,13-15H2,1-5H3/b16-6+/t18-,21?,22-,25-,27-,28+,30?/m0/s1 |
| Smiles | C/C=C/1\CN2[C@H]3CC45[C@@H]([C@H]3[C@H]1CC2[C@@H]4N(C6=CC=CC=C56)C)OC(=O)C7=CC(=C(C(=C7)OC)OC)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all