(2S,3R,4R,5R,6S)-2-[[(1S,4aS,5S,6R,7R,7aS)-6-chloro-5,7-dihydroxy-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163024359
Connections displayed (default: 10).
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| Topological Polar Surface Area | 149.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 517.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[[(1S,4aS,5S,6R,7R,7aS)-6-chloro-5,7-dihydroxy-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -2.2 |
| Molecular Formula | C15H23ClO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIAVDJDCASKRQD-YVQMGUGPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.012 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.227 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[[(1S,4aS,5S,6R,7R,7aS)-6-chloro-5,7-dihydroxy-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 382.103 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 382.103 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 382.79 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6608166000000004 |
| Inchi | InChI=1S/C15H23ClO9/c1-4-3-23-14(7-6(4)10(19)8(16)11(7)20)25-15-13(22)12(21)9(18)5(2-17)24-15/h3,5-15,17-22H,2H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-/m0/s1 |
| Smiles | CC1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]([C@@H]2O)Cl)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Manihot (Plant) Rel Props:Source_db:cmaup_ingredients