(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-[[(1S,2R,5R,6S,9R,10R,11R,14R,15R,19S,21S)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-5-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 162844861
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 265.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1820.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 21.0 |
| Iupac Name | (2S,3R,4S,5R,6S)-3,4-dihydroxy-6-[[(1S,2R,5R,6S,9R,10R,11R,14R,15R,19S,21S)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-5-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C43H62O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIZKACRDIVMTQA-XIZYHRGZSA-N |
| Fcsp3 | 0.8604651162790697 |
| Logs | -4.198 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.823 |
| Compound Name | (2S,3R,4S,5R,6S)-3,4-dihydroxy-6-[[(1S,2R,5R,6S,9R,10R,11R,14R,15R,19S,21S)-10-(hydroxymethyl)-2,5,6,10,14,21-hexamethyl-16,22-dioxo-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-en-11-yl]oxy]-5-[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methoxycarbonyloxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 850.399 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 850.399 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 850.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.438402400000006 |
| Inchi | InChI=1S/C43H62O17/c1-38-15-19-18-14-20(45)32-40(3)10-9-22(41(4,17-44)21(40)8-11-43(32,6)42(18,5)13-12-39(19,2)23(16-38)57-37(38)54)56-36-31(27(49)26(48)29(58-36)33(51)52)60-35-28(50)24(46)25(47)30(59-35)34(53)55-7/h14,19,21-32,35-36,44,46-50H,8-13,15-17H2,1-7H3,(H,51,52)/t19-,21+,22+,23-,24+,25+,26+,27-,28-,29-,30+,31+,32+,35-,36-,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@H]4C[C@]6(C[C@@H]5OC6=O)C)C)C)C)(C)CO)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)OC)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