methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate
PubChem CID: 127032847
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| Compound Synonyms | CHEMBL3780288 |
|---|---|
| Topological Polar Surface Area | 49.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C40H48N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDZYXNZXKWVOCG-DHNVORSVSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.968 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.642 |
| Compound Name | methyl (1R,9R,16R,18R,21S)-5-[(15R,17S,19R)-15-ethyl-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-17-yl]-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3(8),4,6-triene-18-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 616.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 616.378 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 616.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.560374347826088 |
| Inchi | InChI=1S/C40H48N4O2/c1-3-37-13-6-18-42-20-12-27-26-8-4-5-9-31(26)44(33(27)34(37)42)32(24-37)25-10-11-28-30(22-25)41-40-16-15-38(23-29(40)35(45)46-2)14-7-19-43-21-17-39(28,40)36(38)43/h4-5,8-11,22,29,32,34,36,41H,3,6-7,12-21,23-24H2,1-2H3/t29-,32-,34-,36-,37+,38+,39+,40+/m0/s1 |
| Smiles | CC[C@]12CCCN3[C@H]1C4=C(CC3)C5=CC=CC=C5N4[C@@H](C2)C6=CC7=C(C=C6)[C@]89CCN1[C@H]8[C@]2(CCC1)CC[C@@]9(N7)[C@@H](C2)C(=O)OC |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients