(2S,3R,4S,5S,6R)-2-[[6-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
PubChem CID: 101678918
Connections displayed (default: 10).
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| Topological Polar Surface Area | 214.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[6-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C31H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRCLFCBIYUXSNO-ZERZVZQNSA-N |
| Fcsp3 | 0.6129032258064516 |
| Logs | -4.972 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.149 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[6-[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 664.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 664.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 664.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.704736770212767 |
| Inchi | InChI=1S/C31H36O16/c32-16-8-40-30(26(36)23(16)33)41-9-22-24(34)25(35)27(37)31(47-22)46-18-5-21-20(44-11-45-21)4-13(18)29-15-7-38-28(14(15)6-39-29)12-1-2-17-19(3-12)43-10-42-17/h1-5,14-16,22-37H,6-11H2/t14-,15-,16+,22+,23-,24+,25-,26+,27+,28+,29-,30-,31+/m0/s1 |
| Smiles | C1[C@H]2[C@H](CO[C@H]2C3=CC4=C(C=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)O)O)OCO4)[C@H](O1)C7=CC8=C(C=C7)OCO8 |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cuscuta Australis (Plant) Rel Props:Source_db:cmaup_ingredients