(2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID: 11968743
Connections displayed (default: 10).
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| Topological Polar Surface Area | 287.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C47H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHTRWTUPAYLLGF-HSYCCEMNSA-N |
| Fcsp3 | 0.9574468085106383 |
| Logs | -3.258 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.935 |
| Compound Name | (2S,3R,4R,5S,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-14-methoxy-4,4,6a,6b,14b-pentamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 930.519 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 930.519 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 931.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.519962599999998 |
| Inchi | InChI=1S/C47H78O18/c1-21-30(51)32(53)36(57)41(61-21)65-38-26(19-60-40-35(56)33(54)31(52)25(18-48)62-40)63-42(37(58)34(38)55)64-29-12-14-44(4)27(43(29,2)3)11-15-45(5)39(44)24(59-7)16-23-22-10-8-9-13-47(22,20-49)28(50)17-46(23,45)6/h16,21-22,24-42,48-58H,8-15,17-20H2,1-7H3/t21-,22?,24?,25+,26+,27?,28?,29?,30+,31+,32+,33-,34+,35+,36+,37+,38+,39?,40+,41-,42-,44?,45?,46?,47?/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC3CCC4(C(C3(C)C)CCC5(C4C(C=C6C5(CC(C7(C6CCCC7)CO)O)C)OC)C)C)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Argemone Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centipeda Minima (Plant) Rel Props:Source_db:cmaup_ingredients