(1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(1-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one
PubChem CID: 9821023
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| Compound Synonyms | SCHEMBL14097792 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 838.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(1-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HPTCYMNPHWXVLA-YSLHNSBNSA-N |
| Fcsp3 | 0.85 |
| Logs | -4.245 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.217 |
| Compound Name | (1S,2S,4S,5S,7R,8R,9S,11S,13S)-8-hydroxy-7-(1-hydroxypropan-2-yl)-1-methyl-3,6,10,16-tetraoxaheptacyclo[11.7.0.02,4.02,9.05,7.09,11.014,18]icos-14(18)-en-17-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4117110000000004 |
| Inchi | InChI=1S/C20H24O7/c1-8(6-21)18-13(26-18)14-20(27-14)17(2)4-3-9-10(7-24-15(9)22)11(17)5-12-19(20,25-12)16(18)23/h8,11-14,16,21,23H,3-7H2,1-2H3/t8?,11-,12-,13-,14-,16+,17-,18-,19+,20+/m0/s1 |
| Smiles | CC(CO)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([C@@H]2O)O7)COC6=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tripterygium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients