[(2R,3S,4R,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] icosanoate
PubChem CID: 162917155
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 62.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(2R,3S,4R,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] icosanoate |
| Prediction Hob | 0.0 |
| Xlogp | 17.3 |
| Molecular Formula | C55H98O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBLYMGCSIKNWSM-GIEVWACTSA-N |
| Fcsp3 | 0.9454545454545454 |
| Logs | -3.08 |
| Rotatable Bond Count | 29.0 |
| Logd | 0.272 |
| Compound Name | [(2R,3S,4R,5R,6R)-6-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] icosanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 870.731 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 870.731 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 871.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -14.202368399999996 |
| Inchi | InChI=1S/C55H98O7/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-49(57)62-52-48(38-56)61-53(51(59)50(52)58)60-43-33-35-54(6)42(37-43)29-30-44-46-32-31-45(55(46,7)36-34-47(44)54)40(5)27-28-41(9-2)39(3)4/h29,39-41,43-48,50-53,56,58-59H,8-28,30-38H2,1-7H3/t40-,41-,43+,44+,45-,46+,47+,48-,50-,51-,52-,53-,54+,55-/m1/s1 |
| Smiles | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@H]5[C@H](C)CC[C@@H](CC)C(C)C)C)C)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agnorhiza Bolanderi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anaxagorea Clavata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Araujia Sericifera (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aria Pallescens (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Arnica Nevadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Artemisia Monogyna (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Beyeria Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Bursaria Spinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Chloranthus Tianmushanensis (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Chromolaena Odorata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Chromolaena Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Dendrosenecio Kilimanjari (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Dipterocarpus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Drosera Peltata (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Echinops Amplexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Epaltes Gariepina (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Ficus Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Gardenia Fosbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Ilex Affinis (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Isodon Kameba (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Kaempferia Pulchra (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Odixia Angusta (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Prosopis Glandulosa (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Prunus Laurocerasus (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Pteris Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Pterocarpus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Quercus Aegilops (Plant) Rel Props:Source_db:cmaup_ingredients - 29. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 30. Outgoing r'ship
FOUND_INto/from Securidaca Inappendiculata (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Senecio Squalidus (Plant) Rel Props:Source_db:cmaup_ingredients - 32. Outgoing r'ship
FOUND_INto/from Seriphidium Cinum (Plant) Rel Props:Source_db:cmaup_ingredients - 33. Outgoing r'ship
FOUND_INto/from Sesbania Punicea (Plant) Rel Props:Source_db:cmaup_ingredients - 34. Outgoing r'ship
FOUND_INto/from Simira Eliezeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 35. Outgoing r'ship
FOUND_INto/from Stenostomum Lucidum (Plant) Rel Props:Source_db:cmaup_ingredients - 36. Outgoing r'ship
FOUND_INto/from Taxodium Mucronatum (Plant) Rel Props:Source_db:cmaup_ingredients - 37. Outgoing r'ship
FOUND_INto/from Vitex Madiensis (Plant) Rel Props:Source_db:cmaup_ingredients