(1R,2R,4R,6R,7S,11S,16R)-1,7,11,15,15-pentamethyl-6-(5-oxo-1,2-dihydropyrrol-4-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-9,12-diene-14,18-dione
PubChem CID: 155519489
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| Compound Synonyms | CHEMBL4448083 |
|---|---|
| Topological Polar Surface Area | 75.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,4R,6R,7S,11S,16R)-1,7,11,15,15-pentamethyl-6-(5-oxo-1,2-dihydropyrrol-4-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-9,12-diene-14,18-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C26H31NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QBINHQHKQOSSSV-QLZFYQGQSA-N |
| Fcsp3 | 0.6538461538461539 |
| Logs | -4.474 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.789 |
| Compound Name | (1R,2R,4R,6R,7S,11S,16R)-1,7,11,15,15-pentamethyl-6-(5-oxo-1,2-dihydropyrrol-4-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-9,12-diene-14,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.225 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 421.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9310294000000017 |
| Inchi | InChI=1S/C26H31NO4/c1-22(2)17-13-19(29)25(5)16(23(17,3)9-7-18(22)28)6-10-24(4)15(12-20-26(24,25)31-20)14-8-11-27-21(14)30/h6-9,15,17,20H,10-13H2,1-5H3,(H,27,30)/t15-,17-,20+,23+,24-,25-,26+/m0/s1 |
| Smiles | C[C@@]12CC=C3[C@]4(C=CC(=O)C([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C[C@H]2C6=CCNC6=O)C)(C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients