[(1S,2R,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl acetate
PubChem CID: 6324866
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2R,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C18H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDMCWFHTAHTHFU-STJQFJSVSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -1.544 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.111 |
| Compound Name | [(1S,2R,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-oxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 402.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.855255200000001 |
| Inchi | InChI=1S/C18H26O10/c1-7(20)26-6-18-4-9(18)12(21)8-2-3-25-16(11(8)18)28-17-15(24)14(23)13(22)10(5-19)27-17/h2-3,8-17,19,21-24H,4-6H2,1H3/t8-,9?,10-,11-,12+,13-,14+,15-,16+,17+,18-/m1/s1 |
| Smiles | CC(=O)OC[C@]12CC1[C@H]([C@H]3[C@@H]2[C@@H](OC=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients