(1R,2S,8R,12R,13S,15R,17R,18S)-2,7,7,12,18-pentamethyl-17-(5-oxo-1,2-dihydropyrrol-4-yl)-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione
PubChem CID: 155563254
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| Compound Synonyms | CHEMBL4572234 |
|---|---|
| Topological Polar Surface Area | 94.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,8R,12R,13S,15R,17R,18S)-2,7,7,12,18-pentamethyl-17-(5-oxo-1,2-dihydropyrrol-4-yl)-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C26H33NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DIWLVCLOFAKXJW-OUNGYURYSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.348 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.875 |
| Compound Name | (1R,2S,8R,12R,13S,15R,17R,18S)-2,7,7,12,18-pentamethyl-17-(5-oxo-1,2-dihydropyrrol-4-yl)-6,11,14-trioxapentacyclo[10.8.0.02,8.013,15.013,18]icos-3-ene-5,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 455.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 455.231 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 455.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.267916200000001 |
| Inchi | InChI=1S/C26H33NO6/c1-22(2)17-13-20(29)33-25(5)16(23(17,3)9-7-19(28)32-22)6-10-24(4)15(12-18-26(24,25)31-18)14-8-11-27-21(14)30/h7-9,15-18H,6,10-13H2,1-5H3,(H,27,30)/t15-,16+,17-,18+,23+,24-,25+,26+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)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