(2S,3R,4R,5R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol
PubChem CID: 44587006
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL450438 |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4R,5R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C32H52O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VWRNZYJHXBUFDH-SEBVRYOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -4.76 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.977 |
| Compound Name | (2S,3R,4R,5R)-2-[[(1S,4R,5R,6R,8R,10S,12S,13S,15S,16R,18S,21R)-15-hydroxy-8-methoxy-4,6,12,17,17-pentamethyl-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosan-18-yl]oxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.366 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 564.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.499712000000002 |
| Inchi | InChI=1S/C32H52O8/c1-16-11-22(37-6)39-19-13-30(5)20-12-17(33)26-28(2,3)21(40-27-25(36)24(35)18(34)14-38-27)7-8-32(26)15-31(20,32)10-9-29(30,4)23(16)19/h16-27,33-36H,7-15H2,1-6H3/t16-,17+,18-,19+,20+,21+,22-,23+,24-,25-,26+,27+,29-,30+,31+,32-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H](O[C@@H]2[C@H]1[C@]3(CC[C@@]45C[C@@]46CC[C@@H](C([C@@H]6[C@H](C[C@H]5[C@@]3(C2)C)O)(C)C)O[C@H]7[C@@H]([C@@H]([C@@H](CO7)O)O)O)C)OC |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Bicuspis (Plant) Rel Props:Source_db:cmaup_ingredients