[(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate
PubChem CID: 44575706
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| Compound Synonyms | CHEMBL488723 |
|---|---|
| Topological Polar Surface Area | 174.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 793.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C24H32O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHLBJQVZNLCHBZ-NPWFAMOPSA-N |
| Fcsp3 | 0.625 |
| Logs | -3.001 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.794 |
| Compound Name | [(2R,3S,4S,5R,6S)-6-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4-dimethoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.189 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2600829333333343 |
| Inchi | InChI=1S/C24H32O12/c1-24(30)9-13(25)12-6-7-33-22(17(12)24)36-23-20(28)19(27)18(26)16(35-23)10-34-21(29)11-4-5-14(31-2)15(8-11)32-3/h4-8,12-13,16-20,22-23,25-28,30H,9-10H2,1-3H3/t12-,13+,16+,17+,18+,19-,20+,22-,23-,24-/m0/s1 |
| Smiles | C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC(=C(C=C4)OC)OC)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Maytenus Laevis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all