(1R,2S,6R,7S,8S,9S,12S,13R,16S,18R,19R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,8,18,19-tetrol
PubChem CID: 162668398
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| Compound Synonyms | CHEMBL4790130 |
|---|---|
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 14.0 |
| Heavy Atom Count | 66.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (1R,2S,6R,7S,8S,9S,12S,13R,16S,18R,19R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,8,18,19-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -2.4 |
| Molecular Formula | C45H76O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NRPGOTCJRZRTFV-JGQOFTOFSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.655 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.326 |
| Compound Name | (1R,2S,6R,7S,8S,9S,12S,13R,16S,18R,19R)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,8,18,19-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 952.488 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 952.488 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 953.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4262084000000055 |
| Inchi | InChI=1S/C45H76O21/c1-18(17-60-38-35(55)33(53)30(50)25(15-46)63-38)6-11-44(58)20(3)45(59)28(66-44)13-24-22-12-27(48)43(57)14-21(7-9-41(43,4)23(22)8-10-42(24,45)5)62-40-37(34(54)31(51)26(16-47)64-40)65-39-36(56)32(52)29(49)19(2)61-39/h18-40,46-59H,6-17H2,1-5H3/t18-,19+,20-,21+,22-,23+,24+,25-,26-,27-,28?,29+,30-,31-,32-,33+,34+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44-,45-/m1/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]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5C[C@H]([C@]4(C3)O)O)CC7[C@@]6([C@@H]([C@](O7)(CC[C@@H](C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)C)CO)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trillium Tschonoskii (Plant) Rel Props:Source_db:cmaup_ingredients