(2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-2-[[(3R,4R,4aS,6aS,6bR,8aR,11S,12aR,14aS,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 145948630
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| Compound Synonyms | CHEMBL4299560 |
|---|---|
| Topological Polar Surface Area | 287.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-2-[[(3R,4R,4aS,6aS,6bR,8aR,11S,12aR,14aS,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C42H62O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WBQVRPYEEYUEBQ-XIXZOWODSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.762 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.431 |
| Compound Name | (2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-2-[[(3R,4R,4aS,6aS,6bR,8aR,11S,12aR,14aS,14bR)-11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 838.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 838.399 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 838.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.508834200000006 |
| Inchi | InChI=1S/C42H62O17/c1-37-11-12-38(2,36(54)55)16-19(37)18-15-20(44)31-39(3)9-8-22(40(4,17-43)21(39)7-10-42(31,6)41(18,5)14-13-37)56-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,43,45-49H,7-14,16-17H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)/t19-,21-,22+,23+,24+,25+,26+,27-,28+,29+,30-,31-,34+,35-,37-,38-,39+,40-,41-,42-/m0/s1 |
| Smiles | C[C@@]12CC[C@](C[C@H]1C3=CC(=O)[C@H]4[C@@]5(CC[C@H]([C@@]([C@H]5CC[C@@]4([C@]3(CC2)C)C)(C)CO)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)C(=O)O)O)O)O[C@@H]7[C@H]([C@@H]([C@H]([C@@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients