methyl (12R,13R,15S,17S)-13-ethyl-5-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate
PubChem CID: 90680617
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| Compound Synonyms | CHEMBL3286756 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (12R,13R,15S,17S)-13-ethyl-5-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C44H54N4O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JWZUYLPLSLLKBO-SIFBDTQASA-N |
| Fcsp3 | 0.5454545454545454 |
| Logs | -3.595 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.828 |
| Compound Name | methyl (12R,13R,15S,17S)-13-ethyl-5-[(1S,12S,14R,15E,18S)-15-ethylidene-18-(hydroxymethyl)-18-methoxycarbonyl-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-4-methoxy-1,11-diazapentacyclo[13.3.1.02,7.08,18.012,17]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 734.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 734.404 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 734.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.025882266666666 |
| Inchi | InChI=1S/C44H54N4O6/c1-7-25-15-24-20-43(41(50)53-5)39(25)45-14-13-28-29-16-30(36(52-4)19-35(29)48(21-24)40(28)43)31-17-33-26(8-2)22-47(3)37(44(33,23-49)42(51)54-6)18-32-27-11-9-10-12-34(27)46-38(31)32/h8-12,16,19,24-25,31,33,37,39,45-46,49H,7,13-15,17-18,20-23H2,1-6H3/b26-8-/t24-,25+,31-,33+,37-,39+,43-,44-/m0/s1 |
| Smiles | CC[C@@H]1C[C@H]2C[C@@]3([C@@H]1NCCC4=C3N(C2)C5=CC(=C(C=C45)[C@@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C)OC)C(=O)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients