methyl (1R,9R,16R,18R,21S)-5-[(15S,17S,19R)-15-[(1R)-1-hydroxyethyl]-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: 127031361
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| Compound Synonyms | CHEMBL3780787 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,9R,16R,18R,21S)-5-[(15S,17S,19R)-15-[(1R)-1-hydroxyethyl]-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 | 5.1 |
| Molecular Formula | C40H48N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWRSTXLPBGHFPP-CKUBTQRQSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.268 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.669 |
| Compound Name | methyl (1R,9R,16R,18R,21S)-5-[(15S,17S,19R)-15-[(1R)-1-hydroxyethyl]-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 | 632.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 632.373 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 632.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.92993401276596 |
| Inchi | InChI=1S/C40H48N4O3/c1-24(45)38-13-6-17-42-19-11-27-26-7-3-4-8-31(26)44(33(27)34(38)42)32(23-38)25-9-10-28-30(21-25)41-40-15-14-37(22-29(40)35(46)47-2)12-5-18-43-20-16-39(28,40)36(37)43/h3-4,7-10,21,24,29,32,34,36,41,45H,5-6,11-20,22-23H2,1-2H3/t24-,29+,32+,34+,36+,37-,38-,39-,40-/m1/s1 |
| Smiles | C[C@H]([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)O |
| 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