(1R,2S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-4-one
PubChem CID: 163016598
Connections displayed (default: 10).
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| Topological Polar Surface Area | 100.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 886.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C26H34O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MWPUYUVXTZFYJY-WSIAEDMWSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.16 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.647 |
| Compound Name | (1R,2S,5S,6S,10R,11S,12R,15R,16R,18S,19R)-6-(furan-3-yl)-11,16,18-trihydroxy-1,5,10,15-tetramethyl-13-oxapentacyclo[10.6.1.02,10.05,9.015,19]nonadec-8-en-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 442.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.236 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.553247400000001 |
| Inchi | InChI=1S/C26H34O6/c1-23-12-32-20-21(23)26(4,19(29)10-17(23)27)16-9-18(28)24(2)14(13-7-8-31-11-13)5-6-15(24)25(16,3)22(20)30/h6-8,11,14,16-17,19-22,27,29-30H,5,9-10,12H2,1-4H3/t14-,16+,17+,19-,20+,21-,22+,23+,24-,25-,26-/m0/s1 |
| Smiles | C[C@]12CO[C@@H]3[C@@H]1[C@]([C@H](C[C@H]2O)O)([C@@H]4CC(=O)[C@]5([C@@H](CC=C5[C@@]4([C@@H]3O)C)C6=COC=C6)C)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Sinaica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleome Pungens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Marcetella Moquiniana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Melochia Corchorifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Phalaenopsis Schilleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stachys Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Walsura Piscidia (Plant) Rel Props:Source_db:cmaup_ingredients