(2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-2-[[(3R,4aS,6aS,6bR,8aR,11R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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: 145948670
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| Compound Synonyms | CHEMBL4299589 |
|---|---|
| Topological Polar Surface Area | 346.0 |
| Hydrogen Bond Donor Count | 11.0 |
| 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 | (2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-2-[[(3R,4aS,6aS,6bR,8aR,11R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 | 1.9 |
| Molecular Formula | C48H72O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJFOOTRGDAPZMV-KVVUUCQYSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.337 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.685 |
| Compound Name | (2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-2-[[(3R,4aS,6aS,6bR,8aR,11R,12aR,14aS,14bR)-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-11-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-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 | 984.457 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 984.457 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 985.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 24.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.917514600000005 |
| Inchi | InChI=1S/C48H72O21/c1-43(2)23-8-11-48(7)36(21(50)16-19-20-17-45(4,13-12-44(20,3)14-15-47(19,48)6)42(63)69-39-31(57)26(52)25(51)22(18-49)64-39)46(23,5)10-9-24(43)65-41-35(30(56)29(55)34(67-41)38(61)62)68-40-32(58)27(53)28(54)33(66-40)37(59)60/h16,20,22-36,39-41,49,51-58H,8-15,17-18H2,1-7H3,(H,59,60)(H,61,62)/t20-,22-,23+,24+,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,35-,36-,39+,40+,41-,44-,45+,46+,47-,48-/m0/s1 |
| Smiles | C[C@@]12CC[C@@](C[C@H]1C3=CC(=O)[C@H]4[C@@]5(CC[C@H](C([C@H]5CC[C@@]4([C@]3(CC2)C)C)(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(=O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)CO)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