(1R,2R,3S,5R,7S,11S,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.01,15.02,11.03,5.07,11]nonadecan-8-one
PubChem CID: 145949769
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| Compound Synonyms | CHEMBL4174625 |
|---|---|
| Topological Polar Surface Area | 70.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1R,2R,3S,5R,7S,11S,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.01,15.02,11.03,5.07,11]nonadecan-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CYIQXXCGDFOHBI-UGOFSEKNSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.935 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.482 |
| Compound Name | (1R,2R,3S,5R,7S,11S,13R,15R,17R,19S)-17-(furan-3-yl)-19-methyl-4,9,14,16-tetraoxahexacyclo[11.5.1.01,15.02,11.03,5.07,11]nonadecan-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.140025692307693 |
| Inchi | InChI=1S/C20H22O6/c1-9-13-5-19-8-23-17(21)11(19)4-12-15(24-12)16(19)20(9)6-14(26-18(20)25-13)10-2-3-22-7-10/h2-3,7,9,11-16,18H,4-6,8H2,1H3/t9-,11-,12-,13-,14-,15-,16-,18-,19-,20-/m1/s1 |
| Smiles | C[C@@H]1[C@H]2C[C@@]34COC(=O)[C@H]3C[C@@H]5[C@H]([C@H]4[C@@]16C[C@@H](O[C@H]6O2)C7=COC=C7)O5 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients