(2R,3R,4S,5S,6R)-2-[[(1R,10R,18R)-4,15-dihydroxy-3,5,14,16-tetramethoxy-8-oxatetracyclo[8.7.1.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-18-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 71664934
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| Compound Synonyms | CHEMBL2332684 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,10R,18R)-4,15-dihydroxy-3,5,14,16-tetramethoxy-8-oxatetracyclo[8.7.1.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-18-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C28H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBIWQUIUQWKNLC-VMRVLADFSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.509 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.202 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1R,10R,18R)-4,15-dihydroxy-3,5,14,16-tetramethoxy-8-oxatetracyclo[8.7.1.02,7.012,17]octadeca-2,4,6,12,14,16-hexaen-18-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 580.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 580.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 580.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.65109996585366 |
| Inchi | InChI=1S/C28H36O13/c1-35-15-6-11-5-12-9-39-14-7-16(36-2)23(32)27(38-4)20(14)19(18(11)26(37-3)22(15)31)13(12)10-40-28-25(34)24(33)21(30)17(8-29)41-28/h6-7,12-13,17,19,21,24-25,28-34H,5,8-10H2,1-4H3/t12-,13-,17+,19+,21+,24-,25+,28+/m0/s1 |
| Smiles | COC1=C(C(=C2[C@H]3[C@H]([C@@H](CC2=C1)COC4=CC(=C(C(=C34)OC)O)OC)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurya Japonica (Plant) Rel Props:Source_db:cmaup_ingredients