[(1S,4S,5R,8R,10S,13R,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate
PubChem CID: 101426127
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 52.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 998.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,4S,5R,8R,10S,13R,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 7.0 |
| Is Pains | False |
| Molecular Formula | C32H50O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GKGKBALMUMWHMB-QANSPSDCSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 2.0 |
| Compound Name | [(1S,4S,5R,8R,10S,13R,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-2-oxo-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.371 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 498.371 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 498.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.191337600000002 |
| Inchi | InChI=1S/C32H50O4/c1-20(33)36-25-11-12-28(6)21(27(25,4)5)9-13-29(7)22(28)10-14-32-23-17-26(2,3)15-16-31(23,19-35-32)24(34)18-30(29,32)8/h21-23,25H,9-19H2,1-8H3/t21-,22+,23+,25-,28-,29+,30-,31+,32-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]45[C@@H]6CC(CC[C@]6(CO4)C(=O)C[C@]5([C@@]3(CC[C@H]2C1(C)C)C)C)(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lepisorus Thunbergianus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients