methyl (1S,4aR,7S)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID: 102273993
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| Topological Polar Surface Area | 255.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 917.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1S,4aR,7S)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.3 |
| Molecular Formula | C23H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZFPNNWLFMOBPS-LGJXIASNSA-N |
| Fcsp3 | 0.8695652173913043 |
| Logs | -3.203 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.494 |
| Compound Name | methyl (1S,4aR,7S)-4a,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.12155500000000208 |
| Inchi | InChI=1S/C23H36O16/c1-22(32)3-4-23(33)8(18(31)34-2)6-35-21(17(22)23)39-20-16(30)14(28)12(26)10(38-20)7-36-19-15(29)13(27)11(25)9(5-24)37-19/h6,9-17,19-21,24-30,32-33H,3-5,7H2,1-2H3/t9-,10-,11-,12-,13+,14+,15-,16-,17?,19-,20+,21+,22+,23+/m1/s1 |
| Smiles | C[C@@]1(CC[C@]2(C1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients