(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aR,14aR,14bS)-9-acetyloxy-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-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: 127043801
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| Compound Synonyms | CHEMBL3808704 |
|---|---|
| Topological Polar Surface Area | 273.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| 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,4aR,6aR,6bS,8aR,9R,11R,12aR,14aR,14bS)-9-acetyloxy-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-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 | 2.9 |
| Molecular Formula | C44H64O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUJZTVOVDKEJKY-DSYIEGHXSA-N |
| Fcsp3 | 0.8409090909090909 |
| Logs | -2.917 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.912 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aR,14aR,14bS)-9-acetyloxy-11-formyl-4,4,6a,6b,8a,11,14b-heptamethyl-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 | 864.414 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 864.414 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 865.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.849969800000006 |
| Inchi | InChI=1S/C44H64O17/c1-19(46)57-25-17-40(4,18-45)16-21-20-15-22(47)34-42(6)11-10-24(39(2,3)23(42)9-12-44(34,8)43(20,7)14-13-41(21,25)5)58-38-33(29(51)28(50)32(60-38)36(55)56)61-37-30(52)26(48)27(49)31(59-37)35(53)54/h15,18,21,23-34,37-38,48-52H,9-14,16-17H2,1-8H3,(H,53,54)(H,55,56)/t21-,23+,24+,25-,26+,27+,28+,29+,30-,31+,32+,33-,34-,37+,38-,40-,41-,42+,43-,44-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@](C[C@H]2[C@]1(CC[C@@]3(C2=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)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)C)(C)C=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