(2S,3S,4R,5R,6S)-2-[[(2R,3R,5S,6S)-6-[(1R)-1-[(2R)-2-ethyl-2-[[(2R,5R,7S,8S,9R)-7-hydroxy-9-[(2S,3R)-3-methoxy-4-methylpentan-2-yl]-2,8-dimethyl-1-oxaspiro[4.5]decan-2-yl]methoxy]pentoxy]-3-methylbutyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163004804
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 18.0 |
| Iupac Name | (2S,3S,4R,5R,6S)-2-[[(2R,3R,5S,6S)-6-[(1R)-1-[(2R)-2-ethyl-2-[[(2R,5R,7S,8S,9R)-7-hydroxy-9-[(2S,3R)-3-methoxy-4-methylpentan-2-yl]-2,8-dimethyl-1-oxaspiro[4.5]decan-2-yl]methoxy]pentoxy]-3-methylbutyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Is Pains | False |
| Molecular Formula | C45H84O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UDJLOBNQKOOLFE-DCIGPNSNSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 20.0 |
| Compound Name | (2S,3S,4R,5R,6S)-2-[[(2R,3R,5S,6S)-6-[(1R)-1-[(2R)-2-ethyl-2-[[(2R,5R,7S,8S,9R)-7-hydroxy-9-[(2S,3R)-3-methoxy-4-methylpentan-2-yl]-2,8-dimethyl-1-oxaspiro[4.5]decan-2-yl]methoxy]pentoxy]-3-methylbutyl]-2-hydroxy-3,5-dimethyloxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 832.591 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 832.591 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 833.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 18.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.345854799999998 |
| Inchi | InChI=1S/C45H84O13/c1-13-15-43(14-2,55-23-42(11)16-17-44(58-42)20-32(30(9)33(47)21-44)31(10)39(52-12)27(5)6)24-53-34(18-26(3)4)40-28(7)19-29(8)45(51,57-40)25-54-41-38(50)37(49)36(48)35(22-46)56-41/h26-41,46-51H,13-25H2,1-12H3/t28-,29+,30-,31-,32+,33-,34+,35-,36-,37+,38-,39+,40-,41-,42+,43+,44+,45-/m0/s1 |
| Smiles | CCC[C@](CC)(CO[C@H](CC(C)C)[C@@H]1[C@H](C[C@H]([C@@](O1)(CO[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)CO)O)O)O)O)C)C)OC[C@]3(CC[C@@]4(O3)C[C@H]([C@@H]([C@H](C4)O)C)[C@H](C)[C@@H](C(C)C)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Reticulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients