dimethyl (1S,10S,15R,17S,18S)-17-ethyl-7-[(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]-10-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1,15-dicarboxylate
PubChem CID: 156021788
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| Compound Synonyms | CHEMBL4648800 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | dimethyl (1S,10S,15R,17S,18S)-17-ethyl-7-[(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]-10-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1,15-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C46H56N4O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QSPNZYJNRJAQHY-QSYCZPBJSA-N |
| Fcsp3 | 0.5652173913043478 |
| Logs | -4.547 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.346 |
| Compound Name | dimethyl (1S,10S,15R,17S,18S)-17-ethyl-7-[(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]-10-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1,15-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 808.405 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 808.405 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 809.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.582468193220339 |
| Inchi | InChI=1S/C46H56N4O9/c1-8-25-20-43(40(52)57-5)22-44(41(53)58-6)38(25)50(23-43)15-14-46(55)32-16-28(35(56-4)19-34(32)48-39(44)46)29-17-31-26(9-2)21-49(3)36(45(31,24-51)42(54)59-7)18-30-27-12-10-11-13-33(27)47-37(29)30/h9-13,16,19,25,29,31,36,38,47,51,55H,8,14-15,17-18,20-24H2,1-7H3/b26-9-/t25-,29-,31+,36-,38-,43+,44-,45-,46-/m0/s1 |
| Smiles | CC[C@H]1C[C@]2(C[C@@]3([C@H]1N(C2)CC[C@]4(C3=NC5=C4C=C(C(=C5)OC)[C@@H]6C[C@@H]7/C(=C\C)/CN([C@H]([C@@]7(CO)C(=O)OC)CC8=C6NC9=CC=CC=C89)C)O)C(=O)OC)C(=O)OC |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients