(2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aR,14aR,14bS)-9-acetyloxy-11-carboxy-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: 145948595
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| Compound Synonyms | CHEMBL4299538 |
|---|---|
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1880.0 |
| 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-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aR,14aR,14bS)-9-acetyloxy-11-carboxy-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 | 3.0 |
| Molecular Formula | C44H64O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OBFDSOYVKVRFGY-LSQCTCQDSA-N |
| Fcsp3 | 0.8409090909090909 |
| Logs | -6.487 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.338 |
| Compound Name | (2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-2-[[(3S,4aR,6aR,6bS,8aR,9R,11R,12aR,14aR,14bS)-9-acetyloxy-11-carboxy-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 | 880.409 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 880.409 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 881.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.986963600000006 |
| Inchi | InChI=1S/C44H64O18/c1-18(45)58-24-17-40(4,38(56)57)16-20-19-15-21(46)33-42(6)11-10-23(39(2,3)22(42)9-12-44(33,8)43(19,7)14-13-41(20,24)5)59-37-32(28(50)27(49)31(61-37)35(54)55)62-36-29(51)25(47)26(48)30(60-36)34(52)53/h15,20,22-33,36-37,47-51H,9-14,16-17H2,1-8H3,(H,52,53)(H,54,55)(H,56,57)/t20-,22+,23+,24-,25-,26-,27-,28-,29+,30-,31-,32+,33-,36-,37+,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)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients