Alstiphyllanine C
PubChem CID: 45270515
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Alstiphyllanine C, methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2,12-dimethyl-19-((3,4,5-trimethoxybenzoyl)oxymethyl)-18-oxa-2-aza-12-azoniahexacyclo(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)-14-ethylidene-6-methoxy-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2-aza-12-azoniahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate, CHEMBL558934, 1124378-37-5 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,9S,11S,14E,15S,17S,19R)-14-ethylidene-6-methoxy-2,12-dimethyl-19-[(3,4,5-trimethoxybenzoyl)oxymethyl]-18-oxa-2-aza-12-azoniahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3(8),4,6-triene-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C34H41N2O9+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | WHACFBRHAHLZJN-AXWMRBGZSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -3.222 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.444 |
| Compound Name | Alstiphyllanine C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 621.281 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 621.281 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 621.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.418016733333335 |
| Inchi | InChI=1S/C34H41N2O9/c1-9-19-17-36(3)27-15-22(19)32(31(38)43-8,18-44-30(37)20-12-25(40-5)29(42-7)26(13-20)41-6)33-16-28(36)45-34(27,33)35(2)24-11-10-21(39-4)14-23(24)33/h9-14,22,27-28H,15-18H2,1-8H3/q+1/b19-9-/t22-,27-,28-,32-,33-,34-,36?/m0/s1 |
| Smiles | C/C=C\1/C[N+]2([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)OC)C(=O)OC)C |
| 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