(2R,3R,4S,5S,6R)-2-[2-[(3R,5R,6S,7R,8R,10R)-10-(dimethoxymethyl)-7,8-dihydroxy-6-methylspiro[4.5]decan-3-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 155531928
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| Compound Synonyms | CHEMBL4467257 |
|---|---|
| Topological Polar Surface Area | 158.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[2-[(3R,5R,6S,7R,8R,10R)-10-(dimethoxymethyl)-7,8-dihydroxy-6-methylspiro[4.5]decan-3-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C23H40O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZSSGTZSZSWZRW-IBNDPADFSA-N |
| Fcsp3 | 0.9130434782608696 |
| Logs | -1.773 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.148 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[2-[(3R,5R,6S,7R,8R,10R)-10-(dimethoxymethyl)-7,8-dihydroxy-6-methylspiro[4.5]decan-3-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.262 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 476.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4115906000000016 |
| Inchi | InChI=1S/C23H40O10/c1-11(10-32-22-20(29)19(28)18(27)16(9-24)33-22)13-5-6-23(8-13)12(2)17(26)15(25)7-14(23)21(30-3)31-4/h12-22,24-29H,1,5-10H2,2-4H3/t12-,13-,14+,15-,16-,17-,18-,19+,20-,22-,23-/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H](C[C@H]([C@@]12CC[C@H](C2)C(=C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(OC)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Melongena (Plant) Rel Props:Source_db:cmaup_ingredients