(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[[(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-21-(hydroxymethyl)-2,5,6,10,10,14-hexamethyl-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: 102051867
Connections displayed (default: 10).
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| Topological Polar Surface Area | 276.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1800.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 20.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[[(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-21-(hydroxymethyl)-2,5,6,10,10,14-hexamethyl-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 | 2.5 |
| Molecular Formula | C42H60O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLLBGEGVACQFPS-XGEKIMHTSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.328 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.082 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6S)-6-carboxy-4,5-dihydroxy-2-[[(1R,2R,5S,6R,9R,11S,14S,15R,19S,21R)-21-(hydroxymethyl)-2,5,6,10,10,14-hexamethyl-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 | 836.383 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 836.383 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 836.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.556035000000007 |
| Inchi | InChI=1S/C42H60O17/c1-37(2)20-7-10-41(6)31(19(44)13-17-18-14-42(16-43)15-22(56-36(42)54)38(18,3)11-12-40(17,41)5)39(20,4)9-8-21(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/h13,18,20-31,34-35,43,45-49H,7-12,14-16H2,1-6H3,(H,50,51)(H,52,53)/t18-,20-,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35+,38+,39-,40+,41+,42+/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@H]4C[C@@]6(C[C@H]5OC6=O)CO)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 | 8.0 |
| 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