(7R,8S,12R,19S,20S)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione
PubChem CID: 5320566
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 760.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (7R,8S,12R,19S,20S)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Is Pains | False |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNPWDPZTRHBTJY-MXTFNBJFSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 1.0 |
| Compound Name | (7R,8S,12R,19S,20S)-17-methoxy-7,15,19,20-tetramethyl-3,5,11-trioxapentacyclo[10.7.1.02,6.08,20.014,19]icos-16-ene-10,18-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.047151200000002 |
| Inchi | InChI=1S/C22H30O6/c1-10-6-14(25-5)20(24)22(4)12(10)7-15-21(3)13(8-16(23)28-15)11(2)17-18(19(21)22)27-9-26-17/h6,10-13,15,17-19H,7-9H2,1-5H3/t10?,11-,12?,13+,15-,17?,18?,19?,21-,22+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2(C(C4C1OCO4)[C@@]5(C(C3)C(C=C(C5=O)OC)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients