(2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[[(1S,2R,5S,6R,9R,11S,14S,15R,19S,21S)-2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 162885329
Connections displayed (default: 10).
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| Topological Polar Surface Area | 256.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1830.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[[(1S,2R,5S,6R,9R,11S,14S,15R,19S,21S)-2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C43H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XKMSLBUURKXWTL-VSYDNFRNSA-N |
| Fcsp3 | 0.8604651162790697 |
| Logs | -5.186 |
| Rotatable Bond Count | 6.0 |
| Logd | 4.293 |
| Compound Name | (2R,3R,4R,5S,6S)-6-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-2-[[(1S,2R,5S,6R,9R,11S,14S,15R,19S,21S)-2,5,6,10,10,14,19,21-octamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 834.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 834.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 834.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.378408600000005 |
| Inchi | InChI=1S/C43H62O16/c1-37(2)19-9-12-42(7)31(18(44)15-20-40(42,5)13-14-41(6)22-16-38(3,36(54)56-22)17-43(20,41)8)39(19,4)11-10-21(37)55-35-30(26(48)25(47)29(58-35)33(52)53)59-34-27(49)23(45)24(46)28(57-34)32(50)51/h15,19,21-31,34-35,45-49H,9-14,16-17H2,1-8H3,(H,50,51)(H,52,53)/t19-,21-,22-,23+,24+,25+,26+,27-,28+,29+,30-,31+,34+,35-,38+,39-,40+,41-,42+,43-/m0/s1 |
| Smiles | C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@]4(C[C@]6(C[C@@H]5OC6=O)C)C)C)C)C)(C)C)O[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 |
| Nring | 1.0 |
| 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