methyl (14Z)-14-ethylidene-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate
PubChem CID: 5316373
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (14Z)-14-ethylidene-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C31H34N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLCDMQIWPVOTMQ-UBKPWBPPSA-N |
| Fcsp3 | 0.4838709677419355 |
| Rotatable Bond Count | 9.0 |
| Compound Name | methyl (14Z)-14-ethylidene-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 562.232 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 562.232 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 562.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.06132316585366 |
| Inchi | InChI=1S/C31H34N2O8/c1-6-17-15-33-24-13-20(17)29(28(35)39-5,16-40-27(34)18-11-22(36-2)26(38-4)23(12-18)37-3)30-14-25(33)41-31(24,30)32-21-10-8-7-9-19(21)30/h6-12,20,24-25,32H,13-16H2,1-5H3/b17-6+ |
| Smiles | C/C=C/1\CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(COC(=O)C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients