(2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 162891495
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 335.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.2 |
| Molecular Formula | C50H76O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GUQRPJIGNVZDMJ-YJBCGFAESA-N |
| Fcsp3 | 0.88 |
| Logs | -2.792 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.528 |
| Compound Name | (2R,3R,4S,5S,6S)-6-[[(2R,4aR,6aR,6aR,6bS,8aR,9S,11R,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,6a,7,8,9,10,12,12a,14a-tetradecahydropicen-2-yl]oxy]-5-[(2S,3R,4R,5R,6S)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1012.49 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1012.49 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1013.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.4240494 |
| Inchi | InChI=1S/C50H76O21/c1-20-28(52)29(53)34(58)41(65-20)70-38-33(57)31(55)36(40(61)62)69-43(38)71-37-32(56)30(54)35(39(59)60)68-42(37)67-22-16-45(3,4)25-12-13-50(9)26(48(25,7)17-22)11-10-23-24-18-46(5,44(63)64)19-27(66-21(2)51)47(24,6)14-15-49(23,50)8/h10-11,20,22-38,41-43,52-58H,12-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,22+,23+,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34-,35+,36-,37-,38+,41+,42-,43+,46+,47+,48+,49-,50+/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]4C[C@@]5([C@H](CC[C@@]6([C@@H]5C=C[C@H]7[C@@]6(CC[C@@]8([C@H]7C[C@@](C[C@@H]8OC(=O)C)(C)C(=O)O)C)C)C)C(C4)(C)C)C)C(=O)O)O)O)C(=O)O)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