(2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(3S,4aS,6aR,6bS,8aR,9R,11S,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-11-methoxycarbonyl-4,4,6a,6b,8a,14b-hexamethyl-14-oxo-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: 101905172
Connections displayed (default: 10).
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| Topological Polar Surface Area | 310.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 64.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1980.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(3S,4aS,6aR,6bS,8aR,9R,11S,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-11-methoxycarbonyl-4,4,6a,6b,8a,14b-hexamethyl-14-oxo-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 | 2.9 |
| Molecular Formula | C45H64O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WIDABRSCONXTFO-SKAQWUGESA-N |
| Fcsp3 | 0.8222222222222222 |
| Logs | -2.661 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.917 |
| Compound Name | (2S,3R,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[(3S,4aS,6aR,6bS,8aR,9R,11S,12aS,14aR,14bS)-9-acetyloxy-11-carboxy-11-methoxycarbonyl-4,4,6a,6b,8a,14b-hexamethyl-14-oxo-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 | 908.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 908.404 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 909.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.6679255999999985 |
| Inchi | InChI=1S/C45H64O19/c1-18(46)61-24-17-45(38(57)58,39(59)60-8)16-21-20-15-22(47)34-42(5)11-9-19(40(2,3)23(42)10-12-44(34,7)43(20,6)14-13-41(21,24)4)30-31(27(50)28(51)32(62-30)35(53)54)63-37-29(52)25(48)26(49)33(64-37)36(55)56/h15,19,21,23-34,37,48-52H,9-14,16-17H2,1-8H3,(H,53,54)(H,55,56)(H,57,58)/t19-,21+,23+,24-,25+,26-,27+,28+,29-,30+,31-,32+,33+,34-,37-,41-,42+,43-,44-,45+/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)[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(=O)O)C(=O)OC |
| Nring | 7.0 |
| 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