[(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] pyridine-4-carboxylate
PubChem CID: 71567409
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| Compound Synonyms | CHEMBL2335036 |
|---|---|
| Topological Polar Surface Area | 78.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] pyridine-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C32H35NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLMWPQLTBYZGEW-GATSHTIQSA-N |
| Fcsp3 | 0.53125 |
| Logs | -4.622 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.34 |
| Compound Name | [(1R,2S,5S,6R,10R,11S,12R,15R,19S)-6-(furan-3-yl)-1,5,10,15-tetramethyl-18-oxo-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-8,16-dien-11-yl] pyridine-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 513.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 513.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 513.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.194041326315791 |
| Inchi | InChI=1S/C32H35NO5/c1-29-12-8-24(34)32(4)23-7-13-30(2)21(20-11-16-36-17-20)5-6-22(30)31(23,3)27(25(26(29)32)37-18-29)38-28(35)19-9-14-33-15-10-19/h6,8-12,14-17,21,23,25-27H,5,7,13,18H2,1-4H3/t21-,23-,25+,26-,27+,29-,30-,31-,32-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@H]5[C@H]([C@H]([C@]3(C1=CC[C@H]2C6=COC=C6)C)OC(=O)C7=CC=NC=C7)OC[C@@]5(C=CC4=O)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients