(2R,3S,4S,5S,6R)-5-[(2R,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1S,2S,5S,6S,9R,11R,14S,15R,19R,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 162864766
Connections displayed (default: 10).
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| Topological Polar Surface Area | 298.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2000.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3S,4S,5S,6R)-5-[(2R,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1S,2S,5S,6S,9R,11R,14S,15R,19R,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C48H72O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NUXMXYUOCFBORQ-VMLKQRIISA-N |
| Fcsp3 | 0.8958333333333334 |
| Logs | -3.914 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.634 |
| Compound Name | (2R,3S,4S,5S,6R)-5-[(2R,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-[[(1S,2S,5S,6S,9R,11R,14S,15R,19R,21S)-2,5,6,10,10,14,21-heptamethyl-22-oxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 952.467 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 952.467 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 953.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.199327 |
| Inchi | InChI=1S/C48H72O19/c1-19-26(49)27(50)32(55)39(61-19)66-36-31(54)29(52)34(38(58)59)65-41(36)67-35-30(53)28(51)33(37(56)57)64-40(35)62-24-12-13-46(6)22(43(24,2)3)11-14-48(8)23(46)10-9-20-21-17-44(4)18-25(63-42(44)60)45(21,5)15-16-47(20,48)7/h9,19,21-36,39-41,49-55H,10-18H2,1-8H3,(H,56,57)(H,58,59)/t19-,21+,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@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[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]5CC=C7[C@]6(CC[C@]8([C@@H]7C[C@]9(C[C@@H]8OC9=O)C)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients