methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6,9-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate
PubChem CID: 162915125
Connections displayed (default: 10).
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| Topological Polar Surface Area | 265.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6,9-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C33H46O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTVBDFPSDQGOMC-ZDKXILRESA-N |
| Fcsp3 | 0.7575757575757576 |
| Logs | -3.702 |
| Rotatable Bond Count | 9.0 |
| Logd | 2.902 |
| Compound Name | methyl (2S,4aS,6S,6aR,9R,10aS,10bS)-2-(furan-3-yl)-6a,10b-dimethyl-4-oxo-6,9-bis[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-1,2,4a,5,6,9,10,10a-octahydrobenzo[f]isochromene-7-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 714.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 714.273 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 714.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.711726800000002 |
| Inchi | InChI=1S/C33H46O17/c1-32-9-17(13-4-5-45-12-13)47-29(43)15(32)8-21(50-31-27(41)25(39)23(37)19(11-35)49-31)33(2)16(28(42)44-3)6-14(7-20(32)33)46-30-26(40)24(38)22(36)18(10-34)48-30/h4-6,12,14-15,17-27,30-31,34-41H,7-11H2,1-3H3/t14-,15+,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,30+,31-,32+,33-/m0/s1 |
| Smiles | C[C@@]12C[C@H](OC(=O)[C@H]1C[C@@H]([C@@]3([C@H]2C[C@H](C=C3C(=O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=COC=C6 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thalictrum Microgynum (Plant) Rel Props:Source_db:cmaup_ingredients