2-[[14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,11,12,16-pentamethyl-6-[(3,4,5-trihydroxyoxan-2-yl)methoxy]-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 53399247
Connections displayed (default: 10).
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| Topological Polar Surface Area | 228.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[[14-hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,11,12,16-pentamethyl-6-[(3,4,5-trihydroxyoxan-2-yl)methoxy]-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C44H74O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JANVOMCWWGNAIZ-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.272 |
| Rotatable Bond Count | 9.0 |
| Logd | 1.359 |
| Compound Name | 2-[[14-Hydroxy-15-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,11,12,16-pentamethyl-6-[(3,4,5-trihydroxyoxan-2-yl)methoxy]-9-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxymethyl]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 826.508 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 826.508 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 827.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.2935844 |
| Inchi | InChI=1S/C44H74O14/c1-37(2)28(56-19-26-32(50)30(48)23(47)18-54-26)10-12-43-21-44(43)14-13-39(5)35(40(6)11-9-29(58-40)38(3,4)53)22(46)15-41(39,7)42(44,8)16-24(36(37)43)55-20-27-33(51)34(52)31(49)25(17-45)57-27/h22-36,45-53H,9-21H2,1-8H3 |
| Smiles | CC1(C(CCC23C1C(CC4(C2(C3)CCC5(C4(CC(C5C6(CCC(O6)C(C)(C)O)C)O)C)C)C)OCC7C(C(C(C(O7)CO)O)O)O)OCC8C(C(C(CO8)O)O)O)C |
| 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