methyl (1S,10R,15S,17S,18S)-17-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]-10-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate
PubChem CID: 156017391
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| Compound Synonyms | CHEMBL4642026 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,10R,15S,17S,18S)-17-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]-10-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.1 |
| Molecular Formula | C44H54N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFCOWZWFNMOWNU-KPKAQVDPSA-N |
| Fcsp3 | 0.5681818181818182 |
| Logs | -5.064 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.819 |
| Compound Name | methyl (1S,10R,15S,17S,18S)-17-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]-10-hydroxy-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraene-1-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 750.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 750.399 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 750.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.733727581818182 |
| Inchi | InChI=1S/C44H54N4O7/c1-7-25-17-24-20-42(40(50)54-5)38(25)48(21-24)16-15-44(52)30-13-14-33(53-4)35(37(30)46-39(42)44)29-18-31-26(8-2)22-47(3)34(43(31,23-49)41(51)55-6)19-28-27-11-9-10-12-32(27)45-36(28)29/h8-14,24-25,29,31,34,38,45,49,52H,7,15-23H2,1-6H3/b26-8-/t24-,25-,29-,31+,34-,38-,42-,43-,44+/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CC[C@@]4(C3=NC5=C4C=CC(=C5[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)O)C(=O)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients