methyl (1R,9S,10S,12S,13Z,16S,17S)-18-(3,4-dimethoxybenzoyl)oxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
PubChem CID: 46229137
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| Compound Synonyms | CHEMBL605398 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9S,10S,12S,13Z,16S,17S)-18-(3,4-dimethoxybenzoyl)oxy-13-ethylidene-8-methyl-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 | C31H34N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BKIZFGGUZGQTJG-TZHCGFCMSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -4.793 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.138 |
| Compound Name | methyl (1R,9S,10S,12S,13Z,16S,17S)-18-(3,4-dimethoxybenzoyl)oxy-13-ethylidene-8-methyl-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 | 530.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.242 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.23914250769231 |
| Inchi | InChI=1S/C31H34N2O6/c1-6-17-16-33-22-14-20(17)31(29(35)38-5)25(33)15-30(19-9-7-8-10-21(19)32(2)26(22)30)28(31)39-27(34)18-11-12-23(36-3)24(13-18)37-4/h6-13,20,22,25-26,28H,14-16H2,1-5H3/b17-6+/t20-,22-,25-,26+,28?,30+,31-/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)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