(2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(3S,4aS,6aR,6bS,8aR,9R,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 101905173
Connections displayed (default: 10).
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| Topological Polar Surface Area | 290.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1920.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 24.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(3S,4aS,6aR,6bS,8aR,9R,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C48H74O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UOTLMOOIQUPIIK-DPUIHJKZSA-N |
| Fcsp3 | 0.8958333333333334 |
| Logs | -3.432 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.764 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(3S,4aS,6aR,6bS,8aR,9R,12aR,14aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-14-oxo-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]-6-carboxy-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 922.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 923.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.447838600000002 |
| Inchi | InChI=1S/C48H74O17/c1-19-26(50)27(51)29(53)34(62-19)23-18-43(2,3)17-22-21-16-24(49)39-46(7)12-10-20(44(4,5)25(46)11-13-48(39,9)47(21,8)15-14-45(22,23)6)35-36(31(55)32(56)37(63-35)40(58)59)64-42-33(57)28(52)30(54)38(65-42)41(60)61/h16,19-20,22-23,25-39,42,50-57H,10-15,17-18H2,1-9H3,(H,58,59)(H,60,61)/t19-,20+,22-,23-,25-,26-,27+,28-,29+,30-,31-,32-,33+,34-,35-,36+,37-,38-,39+,42+,45+,46-,47+,48+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)[C@@H]2CC(C[C@@H]3[C@]2(CC[C@@]4(C3=CC(=O)[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)C)C)C)C)(C)C)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients