(1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione
PubChem CID: 44576097
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL506155 |
|---|---|
| Topological Polar Surface Area | 73.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C30H42O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IUHZXPYTKHFUND-JWAQLJLISA-N |
| Fcsp3 | 0.9 |
| Logs | -5.047 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.385 |
| Compound Name | (1R,2R,5R,10R,11R,14S,15R,16S,17S,20R,22S)-1,2,6,6,10,22-hexamethylspiro[19-oxahexacyclo[12.10.0.02,11.05,10.015,22.016,20]tetracosane-17,2'-oxirane]-4,7,18-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.303 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.0958982000000015 |
| Inchi | InChI=1S/C30H42O5/c1-25(2)20(32)9-10-27(4)19-8-7-16-21-22-18(35-24(33)30(22)15-34-30)14-26(21,3)11-12-28(16,5)29(19,6)13-17(31)23(25)27/h16,18-19,21-23H,7-15H2,1-6H3/t16-,18+,19+,21+,22+,23-,26-,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)[C@@]45CO5)CC[C@H]6[C@]3(CC(=O)[C@@H]7[C@@]6(CCC(=O)C7(C)C)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kokoona Ochracea (Plant) Rel Props:Source_db:cmaup_ingredients