(2S,3S,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 145948601
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| Compound Synonyms | CHEMBL4299547 |
|---|---|
| Topological Polar Surface Area | 276.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 61.0 |
| 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-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C44H66O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YAZYMKQFRMYCPP-UMCLNHOWSA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -0.944 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.008 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3R,4aS,6aS,6bR,8aS,9S,11S,12aS,14aS,14bR)-9-acetyloxy-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 866.43 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 866.43 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 867.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.742769000000006 |
| Inchi | InChI=1S/C44H66O17/c1-19(46)57-26-17-40(4,38(55)56)16-21-20-15-22(47)34-42(6)11-10-25(39(2,3)24(42)9-12-44(34,8)43(20,7)14-13-41(21,26)5)59-37-33(30(51)29(50)32(60-37)35(53)54)61-36-31(52)28(49)27(48)23(18-45)58-36/h15,21,23-34,36-37,45,48-52H,9-14,16-18H2,1-8H3,(H,53,54)(H,55,56)/t21-,23+,24+,25+,26-,27-,28-,29-,30-,31+,32-,33+,34-,36-,37+,40-,41-,42+,43-,44-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@](C[C@@H]2[C@@]1(CC[C@]3(C2=CC(=O)[C@@H]4[C@@]3(CC[C@H]5[C@]4(CC[C@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)C)C)C)C)(C)C(=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