[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-17-phenylmethoxy-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate
PubChem CID: 162862560
Connections displayed (default: 10).
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| Topological Polar Surface Area | 133.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-17-phenylmethoxy-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 12.0 |
| Molecular Formula | C53H76O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MZFRAECTACNRKE-BGKDQWDQSA-N |
| Fcsp3 | 0.6981132075471698 |
| Logs | -4.933 |
| Rotatable Bond Count | 27.0 |
| Logd | 5.66 |
| Compound Name | [(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-4,18-dimethyl-14-nona-1,3-dienyl-5-oxo-17-phenylmethoxy-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-8-yl]methyl hexadecanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 872.544 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 872.544 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 873.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -11.083298390476191 |
| Inchi | InChI=1S/C53H76O10/c1-7-9-11-13-15-16-17-18-19-20-21-23-28-32-42(54)59-36-49-46(60-49)43-47-52(37(3)4)45(58-35-40-30-26-25-27-31-40)39(6)53(43,41-34-38(5)44(55)51(41,57)48(49)56)63-50(61-47,62-52)33-29-24-22-14-12-10-8-2/h22,24-27,29-31,33-34,39,41,43,45-48,56-57H,3,7-21,23,28,32,35-36H2,1-2,4-6H3/t39-,41-,43+,45-,46+,47-,48-,49+,50-,51-,52+,53+/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCC(=O)OC[C@@]12[C@@H](O1)[C@H]3[C@@H]4[C@@]5([C@@H]([C@H]([C@@]3([C@@H]6C=C(C(=O)[C@]6([C@@H]2O)O)C)O[C@](O4)(O5)C=CC=CCCCCC)C)OCC7=CC=CC=C7)C(=C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acer Caudatifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Baccharis Macraei (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Chrysanthemum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Cynoglossum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eugenia Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lindera Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Marshallia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Mikania Goyazensis (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Oxytropis Ochrocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Rumohra Adiantiformis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Salacia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Vernonia Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients