10-methoxy-N(1)-methylburnamine-17-O-veratrate
PubChem CID: 46229075
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| Compound Synonyms | CHEMBL592603, 10-methoxy-N(1)-methylburnamine-17-O-veratrate, methyl (1R,9S,11S,14E,15S,17S,19R)-19-((3,4-dimethoxybenzoyl)oxymethyl)-14-ethylidene-6-methoxy-2-methyl-18-oxa-2,12-diazahexacyclo(9.6.1.19,15.01,9.03,8.012,17)nonadeca-3(8),4,6-triene-19-carboxylate, methyl (1R,9S,11S,14E,15S,17S,19R)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-6-methoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate, BDBM50308527, PD179271 |
|---|---|
| Topological Polar Surface Area | 96.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1150.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9S,11S,14E,15S,17S,19R)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-6-methoxy-2-methyl-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate |
| Prediction Hob | 1.0 |
| Target Id | NPT640, NPT641 |
| Xlogp | 3.5 |
| Molecular Formula | C32H36N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DTINADCHYFZWSG-BUVDGYSPSA-N |
| Fcsp3 | 0.5 |
| Logs | -5.197 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.791 |
| Compound Name | 10-methoxy-N(1)-methylburnamine-17-O-veratrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 576.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 576.247 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 576.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.231333771428573 |
| Inchi | InChI=1S/C32H36N2O8/c1-7-18-16-34-26-14-21(18)30(29(36)40-6,17-41-28(35)19-8-11-24(38-4)25(12-19)39-5)31-15-27(34)42-32(26,31)33(2)23-10-9-20(37-3)13-22(23)31/h7-13,21,26-27H,14-17H2,1-6H3/b18-7-/t21-,26-,27-,30-,31-,32-/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(N(C6=C4C=C(C=C6)OC)C)O[C@H]2C5)(COC(=O)C7=CC(=C(C=C7)OC)OC)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients