methyl (3S,4S,10E,11R,13S)-10-ethylidene-13-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-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: 156011559
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4636746 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (3S,4S,10E,11R,13S)-10-ethylidene-13-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-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 | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C44H50N4O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGSMSNKIWGRJOM-PIHUVOOSSA-N |
| Fcsp3 | 0.5227272727272727 |
| Logs | -5.263 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.977 |
| Compound Name | methyl (3S,4S,10E,11R,13S)-10-ethylidene-13-[(1S,15R,17S,18S)-17-ethyl-6-methoxy-1-methoxycarbonyl-14-oxo-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-5-yl]-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 | 746.368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 746.368 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 746.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.262392818181819 |
| Inchi | InChI=1S/C44H50N4O7/c1-6-23-16-25-19-43(41(50)53-4)38-28(14-15-48(39(23)43)40(25)49)27-12-13-33(52-3)35(37(27)46-38)30-17-31-24(7-2)20-47-22-55-21-44(31,42(51)54-5)34(47)18-29-26-10-8-9-11-32(26)45-36(29)30/h7-13,23,25,30-31,34,39,45-46H,6,14-22H2,1-5H3/b24-7-/t23-,25+,30-,31+,34-,39-,43+,44-/m0/s1 |
| Smiles | CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=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)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