4-[(1S,2R,3R,4R,7S,10S,12R,14S,15R,17R,19S,20R)-3,4,10,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-15-yl]-1,2-dihydropyrrol-5-one
PubChem CID: 155561391
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4570832 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | 4-[(1S,2R,3R,4R,7S,10S,12R,14S,15R,17R,19S,20R)-3,4,10,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-15-yl]-1,2-dihydropyrrol-5-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C25H31NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UJKGPTIEERQCCL-KQDXWANVSA-N |
| Fcsp3 | 0.76 |
| Logs | -3.417 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.353 |
| Compound Name | 4-[(1S,2R,3R,4R,7S,10S,12R,14S,15R,17R,19S,20R)-3,4,10,20-tetrahydroxy-2,7,14,20-tetramethyl-5-oxo-6,11,18-trioxahexacyclo[10.8.0.02,10.03,7.014,19.017,19]icos-8-en-15-yl]-1,2-dihydropyrrol-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 489.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 489.2 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 489.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9648302000000013 |
| Inchi | InChI=1S/C25H31NO9/c1-19-10-13-15(22(4,30)25(19)14(34-25)9-12(19)11-5-8-26-17(11)28)21(3)23(31,33-13)7-6-20(2)24(21,32)16(27)18(29)35-20/h5-7,12-16,27,30-32H,8-10H2,1-4H3,(H,26,28)/t12-,13+,14+,15+,16-,19-,20-,21-,22+,23-,24+,25+/m0/s1 |
| Smiles | C[C@@]12C[C@@H]3[C@H]([C@]4([C@@](O3)(C=C[C@]5([C@@]4([C@H](C(=O)O5)O)O)C)O)C)[C@@]([C@@]16[C@H](O6)C[C@H]2C7=CCNC7=O)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toona Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients