(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol
PubChem CID: 16216283
Connections displayed (default: 10).
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| Topological Polar Surface Area | 219.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C27H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CSQAGHSISJPGCD-GIKBFHJQSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -2.18 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.09 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-(3-methylbut-2-enyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-1-yl]oxyoxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.286746400000002 |
| Inchi | InChI=1S/C27H36O13/c1-11(2)7-8-14-17(30)25(40-27-23(36)21(34)19(32)16(10-29)38-27)13-6-4-3-5-12(13)24(14)39-26-22(35)20(33)18(31)15(9-28)37-26/h3-7,15-16,18-23,26-36H,8-10H2,1-2H3/t15-,16-,18-,19-,20+,21+,22-,23-,26+,27+/m1/s1 |
| Smiles | CC(=CCC1=C(C2=CC=CC=C2C(=C1O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cardopatium Corymbosum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lonchocarpus Yucatanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Scopolia Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sidastrum Tehuacanum (Plant) Rel Props:Source_db:cmaup_ingredients