Cneorin I
PubChem CID: 478840
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cneorin I, 7.alpha.-Acetylobacunone |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,2R,4S,7S,8S,12R,20R)-7-(furan-3-yl)-1,8,12,17,17-pentamethyl-5,15-dioxo-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-en-20-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Is Pains | False |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VGEVFODMPBFOHX-QFCOIDFLSA-N |
| Fcsp3 | 0.6785714285714286 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Cneorin I |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.387424177777779 |
| Inchi | InChI=1S/C28H34O8/c1-15(29)33-19-13-18-24(2,3)35-20(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,36-22)27(17,19)6/h8-10,12,14,17-19,21-22H,7,11,13H2,1-6H3/t17?,18?,19-,21+,22-,25-,26+,27+,28-/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC2[C@](C=CC(=O)OC2(C)C)(C3[C@@]1([C@]45[C@H](O4)C(=O)O[C@H]([C@@]5(CC3)C)C6=COC=C6)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients