(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-carboxylic acid
PubChem CID: 127031649
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| Compound Synonyms | CHEMBL3781114 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (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-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C39H46N4O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YGXKYTXVHPBPGW-IJOLKIGYSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -3.42 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.301 |
| Compound Name | (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-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 602.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 602.362 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 602.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.900469266666669 |
| Inchi | InChI=1S/C39H46N4O2/c1-2-36-12-5-17-41-19-11-26-25-7-3-4-8-30(25)43(32(26)33(36)41)31(23-36)24-9-10-27-29(21-24)40-39-15-14-37(22-28(39)34(44)45)13-6-18-42-20-16-38(27,39)35(37)42/h3-4,7-10,21,28,31,33,35,40H,2,5-6,11-20,22-23H2,1H3,(H,44,45)/t28-,31-,33-,35-,36+,37+,38+,39+/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)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