methyl (1S,14S,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]-14-(2-oxopropyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-carboxylate
PubChem CID: 145966899
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| Compound Synonyms | CHEMBL4211170 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,14S,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]-14-(2-oxopropyl)-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 | 5.2 |
| Molecular Formula | C45H53N4O5+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | BSQNMZGZWKLYAO-AOJBTMNJSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -2.001 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.027 |
| Compound Name | methyl (1S,14S,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]-14-(2-oxopropyl)-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 | 729.402 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 729.402 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 729.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.366607066666668 |
| Inchi | InChI=1S/C45H53N4O5/c1-7-25-18-27-21-44(43(52)54-6)39-31(15-16-48(41(25)44)36(27)17-24(3)50)30-14-13-28(19-35(30)47-39)45-22-33-26(8-2)23-49(45,4)37(38(33)42(51)53-5)20-32-29-11-9-10-12-34(29)46-40(32)45/h8-14,19,25,27,33,36-38,41,46-47H,7,15-18,20-23H2,1-6H3/q+1/b26-8-/t25-,27+,33+,36-,37+,38+,41-,44+,45+,49?/m0/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N([C@H]2CC(=O)C)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