(2R,3R,4R,5S,6S)-6-[[(3S,4aR,6aR,6bS,8aR,9S,11S,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 162843398
Connections displayed (default: 10).
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| Topological Polar Surface Area | 335.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 71.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (2R,3R,4R,5S,6S)-6-[[(3S,4aR,6aR,6bS,8aR,9S,11S,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C50H76O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLPHOQSHVPRIJE-VZBYWJKSSA-N |
| Fcsp3 | 0.88 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (2R,3R,4R,5S,6S)-6-[[(3S,4aR,6aR,6bS,8aR,9S,11S,12aS,14aR,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3S,4R,5R,6R)-6-carboxy-4,5-dihydroxy-3-[(2R,3S,4R,5R,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 |
| Brenk Violation | True |
| Monoisotopic Mass | 1012.49 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1013.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.241349400000001 |
| 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)67-26-13-14-48(7)24(45(26,3)4)12-15-50(9)25(48)11-10-22-23-18-46(5,44(63)64)19-27(66-21(2)51)47(23,6)16-17-49(22,50)8/h10,20,23-38,41-43,52-58H,11-19H2,1-9H3,(H,59,60)(H,61,62)(H,63,64)/t20-,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]4CC[C@]5([C@H](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@](C[C@@H]8OC(=O)C)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)C(=O)O)O)O)O)O)O |
| 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