(1R,2R,5R,10R,11R,14S,15R,16R,20R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-4,7,18-trione
PubChem CID: 44576109
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL519879 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,5R,10R,11R,14S,15R,16R,20R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-4,7,18-trione |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H42O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZYBPXXQSABSLD-POUSFQHBSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.147 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.702 |
| Compound Name | (1R,2R,5R,10R,11R,14S,15R,16R,20R,22S)-1,2,6,6,10,22-hexamethyl-17-methylidene-19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-4,7,18-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 466.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.551104400000002 |
| Inchi | InChI=1S/C30H42O4/c1-16-22-19(34-25(16)33)15-27(4)12-13-29(6)17(23(22)27)8-9-20-28(5)11-10-21(32)26(2,3)24(28)18(31)14-30(20,29)7/h17,19-20,22-24H,1,8-15H2,2-7H3/t17-,19+,20+,22+,23+,24-,27-,28+,29+,30+/m0/s1 |
| Smiles | C[C@@]12CC[C@@]3([C@H]([C@@H]1[C@H]4[C@@H](C2)OC(=O)C4=C)CC[C@H]5[C@]3(CC(=O)[C@@H]6[C@@]5(CCC(=O)C6(C)C)C)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Ochracea (Plant) Rel Props:Source_db:cmaup_ingredients