(1R,12S,13R,14E,19S,21S)-10-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one
PubChem CID: 11764857
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL507761 |
|---|---|
| Topological Polar Surface Area | 67.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,12S,13R,14E,19S,21S)-10-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C42H42N4O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGKQKBZVYLWPHU-YJIPJUBSSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -3.842 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.091 |
| Compound Name | (1R,12S,13R,14E,19S,21S)-10-[(1R,13S,14E,17R,19S,21S)-14-ethylidene-9-oxo-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,11-tetraen-17-yl]-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2,4,6,10-tetraen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 650.326 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 650.326 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 650.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.367027089795921 |
| Inchi | InChI=1S/C42H42N4O3/c1-2-23-22-44-34(20-42-31-8-4-5-9-32(31)45-37(48)12-11-25(38(42)45)26(23)19-36(42)44)29-17-28-27-18-35-41(14-15-43(35)21-24(27)13-16-47)30-7-3-6-10-33(30)46(39(28)41)40(29)49/h2-11,13,17,26-28,34-36,38-39,47H,12,14-16,18-22H2,1H3/b23-2-,24-13-/t26-,27-,28-,34+,35-,36-,38-,39-,41+,42+/m0/s1 |
| Smiles | C/C=C\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2C6=C[C@H]7[C@H]\8C[C@H]9[C@@]1([C@H]7N(C6=O)C2=CC=CC=C21)CCN9C/C8=C/CO)C1=CC=CC=C15 |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Icaja (Plant) Rel Props:Source_db:cmaup_ingredients