methyl (1R,9S,10S,12S,13Z,16S,17S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
PubChem CID: 46229138
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| Compound Synonyms | CHEMBL602441 |
|---|---|
| Topological Polar Surface Area | 86.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9S,10S,12S,13Z,16S,17S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C32H36N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IFFBQMRDVLQSPU-QVUSUWOHSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.851 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.07 |
| Compound Name | methyl (1R,9S,10S,12S,13Z,16S,17S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 560.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.329296765853661 |
| Inchi | InChI=1S/C32H36N2O7/c1-7-17-16-34-22-14-20(17)32(30(36)40-6)25(34)15-31(19-10-8-9-11-21(19)33(2)27(22)31)29(32)41-28(35)18-12-23(37-3)26(39-5)24(13-18)38-4/h7-13,20,22,25,27,29H,14-16H2,1-6H3/b17-7+/t20-,22-,25-,27+,29?,31+,32-/m0/s1 |
| Smiles | C/C=C/1\CN2[C@H]3C[C@@H]1[C@@]4([C@@H]2C[C@@]5([C@@H]3N(C6=CC=CC=C65)C)C4OC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients