methyl (3S,4S,10E,11R,13S)-13-[(1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-5-yl]-10-ethylidene-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-carboxylate
PubChem CID: 156010134
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| Compound Synonyms | CHEMBL4632505 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (3S,4S,10E,11R,13S)-13-[(1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-5-yl]-10-ethylidene-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C44H52N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JZISVHPPAXRGGY-GZGTXCQASA-N |
| Fcsp3 | 0.5681818181818182 |
| Logs | -4.74 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.593 |
| Compound Name | methyl (3S,4S,10E,11R,13S)-13-[(1S,10R,15S,17S,18S)-17-ethyl-10-hydroxy-6-methoxy-1-methoxycarbonyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2,4(9),5,7-tetraen-5-yl]-10-ethylidene-6-oxa-8,15-diazapentacyclo[12.7.0.03,8.04,11.016,21]henicosa-1(14),16,18,20-tetraene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 748.384 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 748.384 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 748.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.039228381818183 |
| Inchi | InChI=1S/C44H52N4O7/c1-6-25-16-24-19-42(40(49)53-4)38(25)47(20-24)15-14-44(51)30-12-13-33(52-3)35(37(30)46-39(42)44)29-17-31-26(7-2)21-48-23-55-22-43(31,41(50)54-5)34(48)18-28-27-10-8-9-11-32(27)45-36(28)29/h7-13,24-25,29,31,34,38,45,51H,6,14-23H2,1-5H3/b26-7-/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)/CN8COC[C@]7([C@@H]8CC9=C6NC1=CC=CC=C91)C(=O)OC)OC)O)C(=O)OC |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Corymbosa (Plant) Rel Props:Source_db:cmaup_ingredients