[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(12S)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
PubChem CID: 11968895
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 234.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(12S)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.8 |
| Molecular Formula | C43H70O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AYWNHWGQTMCQIV-QZZLCUGISA-N |
| Fcsp3 | 0.9767441860465116 |
| Logs | -3.366 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.701 |
| Compound Name | [(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(12S)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.471 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.471 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 827.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.526411600000002 |
| Inchi | InChI=1S/C43H70O15/c1-20(45)54-32-28(48)22(47)18-53-36(32)57-26-10-12-43-19-42(43)14-13-39(6)33(41(8)11-9-27(58-41)38(4,5)52)21(46)16-40(39,7)25(42)15-23(34(43)37(26,2)3)55-35-31(51)30(50)29(49)24(17-44)56-35/h21-36,44,46-52H,9-19H2,1-8H3/t21?,22-,23?,24-,25?,26?,27?,28+,29-,30+,31-,32-,33?,34?,35-,36+,39?,40+,41-,42?,43?/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@@H](CO[C@H]1OC2CCC34CC35CCC6(C(C(C[C@]6(C5CC(C4C2(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)O)[C@]8(CCC(O8)C(C)(C)O)C)C)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Membranaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Oleifolius (Plant) Rel Props:Source_db:cmaup_ingredients