(4E,7S,8R,11S,16R,21S)-11-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-1,8-dimethyl-2,18,22-trioxapentacyclo[17.2.1.04,21.07,16.08,13]docosa-4,13-diene-3,17-dione
PubChem CID: 101010462
Connections displayed (default: 10).
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| Topological Polar Surface Area | 187.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (4E,7S,8R,11S,16R,21S)-11-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-1,8-dimethyl-2,18,22-trioxapentacyclo[17.2.1.04,21.07,16.08,13]docosa-4,13-diene-3,17-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C40H58O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LLMKHWMZTMSENL-GRWKKFABSA-N |
| Fcsp3 | 0.85 |
| Logs | -5.009 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.897 |
| Compound Name | (4E,7S,8R,11S,16R,21S)-11-[(2R,4R,5S,6R)-4-hydroxy-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-1,8-dimethyl-2,18,22-trioxapentacyclo[17.2.1.04,21.07,16.08,13]docosa-4,13-diene-3,17-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 778.378 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 778.378 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 778.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.769511800000002 |
| Inchi | InChI=1S/C40H58O15/c1-18-34(43)29(46-6)17-32(47-18)52-36-20(3)49-31(16-28(36)42)51-35-19(2)48-30(15-27(35)41)50-22-11-12-39(4)21(13-22)7-8-23-25(39)10-9-24-26-14-33(53-37(23)44)54-40(26,5)55-38(24)45/h7,9,18-20,22-23,25-36,41-43H,8,10-17H2,1-6H3/b24-9+/t18-,19+,20+,22-,23+,25-,26-,27+,28-,29+,30-,31-,32+,33?,34-,35+,36+,39-,40?/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H](C[C@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@H]3O)O[C@H]4CC[C@@]5([C@H]6C/C=C/7\[C@@H]8CC(OC(=O)[C@@H]6CC=C5C4)OC8(OC7=O)C)C)C)C)OC)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients