(1R,3S,5R,6R,7S,18S,19R,23R,24S,25S,26R)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.03,7.010,19.012,17]heptacosa-10,12,14,16-tetraene-9,20-dione
PubChem CID: 21606606
Connections displayed (default: 10).
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| Topological Polar Surface Area | 279.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,3S,5R,6R,7S,18S,19R,23R,24S,25S,26R)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.03,7.010,19.012,17]heptacosa-10,12,14,16-tetraene-9,20-dione |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Molecular Formula | C34H40O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCVFJQNGAYADOC-RFMXYTLQSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -2.39 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.083 |
| Compound Name | (1R,3S,5R,6R,7S,18S,19R,23R,24S,25S,26R)-6,15,24,25,26-pentahydroxy-18-(4-hydroxy-3,5-dimethoxyphenyl)-3,5-bis(hydroxymethyl)-14,16-dimethoxy-2,4,8,21,27-pentaoxapentacyclo[21.3.1.03,7.010,19.012,17]heptacosa-10,12,14,16-tetraene-9,20-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 752.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 752.216 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 752.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3931321698113237 |
| Inchi | InChI=1S/C34H40O19/c1-45-15-7-13(8-16(46-2)23(15)37)20-21-12(6-17(47-3)25(39)29(21)48-4)5-14-22(20)32(44)49-10-19-24(38)27(41)28(42)33(50-19)53-34(11-36)30(51-31(14)43)26(40)18(9-35)52-34/h5-8,18-20,22,24,26-28,30,33,35-42H,9-11H2,1-4H3/t18-,19-,20+,22+,24-,26-,27+,28-,30+,33-,34+/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@@H]3C(=CC4=CC(=C(C(=C24)OC)O)OC)C(=O)O[C@H]5[C@@H]([C@H](O[C@]5(O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)COC3=O)O)O)O)CO)CO)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glaucium Flavum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sesbania Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients