(2S,3R,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-2-[[(1R,2S,5R,6S,9S,11R,14R,15S,19R,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.3.1.02,19.05,18.06,15.09,14]pentacos-17-en-11-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID: 145948606
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| Compound Synonyms | CHEMBL4299552 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 7.0 |
| 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,3R,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-2-[[(1R,2S,5R,6S,9S,11R,14R,15S,19R,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.3.1.02,19.05,18.06,15.09,14]pentacos-17-en-11-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C43H62O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DVUHTSLNNCBRQD-WOQHXZTQSA-N |
| Fcsp3 | 0.8604651162790697 |
| Logs | -4.262 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.26 |
| Compound Name | (2S,3R,4S,5R,6R)-6-[(2S,3S,4R,5R,6R)-6-carboxy-2-[[(1R,2S,5R,6S,9S,11R,14R,15S,19R,21R)-2,5,6,10,10,14,21-heptamethyl-16,22-dioxo-23-oxahexacyclo[19.3.1.02,19.05,18.06,15.09,14]pentacos-17-en-11-yl]oxy]-4,5-dihydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 834.404 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 834.404 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 834.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 20.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.271308600000006 |
| Inchi | InChI=1S/C43H62O16/c1-38(2)22-8-11-43(7)32(21(44)14-19-20-16-39(3)15-18(17-55-37(39)54)40(20,4)12-13-42(19,43)6)41(22,5)10-9-23(38)56-36-31(27(48)26(47)30(58-36)34(52)53)59-35-28(49)24(45)25(46)29(57-35)33(50)51/h14,18,20,22-32,35-36,45-49H,8-13,15-17H2,1-7H3,(H,50,51)(H,52,53)/t18-,20-,22+,23+,24-,25+,26+,27+,28+,29-,30+,31-,32-,35-,36-,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]5COC6=O)C)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