Alstiphyllanine B
PubChem CID: 45270514
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| Compound Synonyms | Alstiphyllanine B, methyl (1R,9S,11S,14E,15S,17S,19R)-19-((3,4-dimethoxybenzoyl)oxymethyl)-14-ethylidene-6-methoxy-2,12-dimethyl-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)-19-[(3,4-dimethoxybenzoyl)oxymethyl]-14-ethylidene-6-methoxy-2,12-dimethyl-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, CHEMBL555254, 1124378-34-2 |
|---|---|
| Topological Polar Surface Area | 92.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1200.0 |
| 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-2,12-dimethyl-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 | C33H39N2O8+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEWCKFKZLJXUMP-GMHDAERMSA-N |
| Fcsp3 | 0.5151515151515151 |
| Logs | -3.166 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.541 |
| Compound Name | Alstiphyllanine B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 591.271 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 591.271 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 591.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.325933827906979 |
| Inchi | InChI=1S/C33H39N2O8/c1-8-19-17-35(3)27-15-22(19)31(30(37)41-7,18-42-29(36)20-9-12-25(39-5)26(13-20)40-6)32-16-28(35)43-33(27,32)34(2)24-11-10-21(38-4)14-23(24)32/h8-14,22,27-28H,15-18H2,1-7H3/q+1/b19-8-/t22-,27-,28-,31-,32-,33-,35?/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)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