methyl (1S,15R,17S,18S)-17-ethyl-6-[(1R,12R,13R,14S,15E)-15-ethylidene-13-methoxycarbonyl-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-1-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID: 145977415
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| Compound Synonyms | CHEMBL4206805 |
|---|---|
| Topological Polar Surface Area | 87.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1S,15R,17S,18S)-17-ethyl-6-[(1R,12R,13R,14S,15E)-15-ethylidene-13-methoxycarbonyl-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-1-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C42H49N4O4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYVPMQIAEAEJLC-KYTHWBFYSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -1.94 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.071 |
| Compound Name | methyl (1S,15R,17S,18S)-17-ethyl-6-[(1R,12R,13R,14S,15E)-15-ethylidene-13-methoxycarbonyl-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-1-yl]-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 673.375 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 673.375 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 673.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.347143600000001 |
| Inchi | InChI=1S/C42H49N4O4/c1-6-24-16-23-19-41(40(48)50-5)36-29(14-15-45(21-23)38(24)41)28-13-12-26(17-33(28)44-36)42-20-31-25(7-2)22-46(42,3)34(35(31)39(47)49-4)18-30-27-10-8-9-11-32(27)43-37(30)42/h7-13,17,23-24,31,34-35,38,43-44H,6,14-16,18-22H2,1-5H3/q+1/b25-7-/t23-,24+,31-,34-,35-,38+,41-,42-,46?/m1/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=CC(=C5)[C@@]67C[C@H]\8[C@H]([C@H]([N+]6(C/C8=C/C)C)CC9=C7NC1=CC=CC=C91)C(=O)OC)C(=O)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients