(1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one
PubChem CID: 163059129
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 295.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1730.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | (1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C47H78O18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRKWAAMRSYYQHW-RVUORCEMSA-N |
| Fcsp3 | 0.9787234042553192 |
| Logs | -3.272 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.942 |
| Compound Name | (1S,3R,6S,8R,11S,12S,14S,15R,16R)-14-hydroxy-7,7,12,16-tetramethyl-15-[(2R,5R)-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-2-yl]-6-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentacyclo[9.7.0.01,3.03,8.012,16]octadecan-9-one |
| 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 | -4.8965626 |
| Inchi | InChI=1S/C47H78O18/c1-20(9-10-28(64-41-37(59)34(56)32(54)25(17-48)62-41)43(5,6)65-39-35(57)31(53)24(51)18-60-39)29-23(50)16-45(8)26-15-22(49)38-42(3,4)27(63-40-36(58)33(55)30(52)21(2)61-40)11-12-47(38)19-46(26,47)14-13-44(29,45)7/h20-21,23-41,48,50-59H,9-19H2,1-8H3/t20-,21+,23+,24-,25-,26+,27+,28-,29+,30+,31+,32-,33-,34+,35-,36-,37-,38+,39+,40+,41+,44-,45+,46+,47-/m1/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]34C[C@]35CC[C@@]6([C@H]([C@H](C[C@]6([C@@H]5CC(=O)[C@H]4C2(C)C)C)O)[C@H](C)CC[C@H](C(C)(C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Cicer (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Petiolare (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients