(2S,3S,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-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]-5-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 145948633
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| Compound Synonyms | CHEMBL4299563 |
|---|---|
| Topological Polar Surface Area | 315.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 69.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-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]-5-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C49H74O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQBQUTGHXIWHAW-AUOMIORFSA-N |
| Fcsp3 | 0.8775510204081632 |
| Logs | -2.762 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.961 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-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]-5-[(2R,3S,4R,5S)-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 982.477 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 982.477 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 983.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.747788200000001 |
| Inchi | InChI=1S/C49H74O20/c1-20-29(53)31(55)34(58)40(64-20)68-36-30(54)25(52)19-63-41(36)69-37-33(57)32(56)35(39(59)60)67-42(37)66-27-11-12-47(7)26(44(27,3)4)10-13-49(9)38(47)24(51)16-22-23-17-45(5,43(61)62)18-28(65-21(2)50)46(23,6)14-15-48(22,49)8/h16,20,23,25-38,40-42,52-58H,10-15,17-19H2,1-9H3,(H,59,60)(H,61,62)/t20-,23+,25+,26-,27-,28+,29-,30-,31+,32+,33+,34+,35+,36+,37-,38+,40-,41-,42-,45+,46+,47-,48+,49+/m1/s1 |
| Smiles | C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H](CO[C@@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4CC[C@@]5([C@@H](C4(C)C)CC[C@]6([C@H]5C(=O)C=C7[C@@]6(CC[C@]8([C@H]7C[C@](C[C@@H]8OC(=O)C)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients