(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 127043381
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| Compound Synonyms | CHEMBL3810323 |
|---|---|
| Topological Polar Surface Area | 250.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1600.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-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 | 4.4 |
| Molecular Formula | C41H62O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QAYSBRCGJAZELL-HJWLEMQGSA-N |
| Fcsp3 | 0.8780487804878049 |
| Logs | -3.312 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.302 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4S,4aS,6aR,6bS,8aS,11S,12aS,14aR,14bS)-11-carboxy-4,6a,6b,8a,11,14b-hexamethyl-2,3,4,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro-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 | 794.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 794.409 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 794.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.492678400000004 |
| Inchi | InChI=1S/C41H62O15/c1-18-19-9-12-41(6)23(8-7-20-21-17-38(3,36(51)52)14-13-37(21,2)15-16-40(20,41)5)39(19,4)11-10-22(18)53-35-31(27(45)26(44)30(55-35)33(49)50)56-34-28(46)24(42)25(43)29(54-34)32(47)48/h7,18-19,21-31,34-35,42-46H,8-17H2,1-6H3,(H,47,48)(H,49,50)(H,51,52)/t18-,19-,21+,22-,23+,24-,25-,26-,27-,28+,29-,30-,31+,34-,35+,37+,38-,39-,40+,41+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CC[C@@]3([C@@H]([C@]2(CC[C@@H]1O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)CC=C6[C@]3(CC[C@@]7([C@@H]6C[C@@](CC7)(C)C(=O)O)C)C)C |
| 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