(1S,4S,6S,7S,10R,11S)-7-hydroxy-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
PubChem CID: 101098710
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 571.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4S,6S,7S,10R,11S)-7-hydroxy-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C16H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HEMJJAMBCLSDOJ-WYDAMWJBSA-N |
| Fcsp3 | 0.9375 |
| Logs | -1.094 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.552 |
| Compound Name | (1S,4S,6S,7S,10R,11S)-7-hydroxy-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 376.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 376.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6020196000000004 |
| Inchi | InChI=1S/C16H24O10/c1-5-2-6-9-8(13(21)24-6)14(23-4-16(5,9)22)26-15-12(20)11(19)10(18)7(3-17)25-15/h5-12,14-15,17-20,22H,2-4H2,1H3/t5-,6-,7+,8+,9+,10+,11-,12+,14+,15-,16-/m0/s1 |
| Smiles | C[C@H]1C[C@H]2[C@H]3[C@@]1(CO[C@@H]([C@H]3C(=O)O2)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 Gelsemium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Verbena Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all