Methyl (1S,3aS,4aR,4bR,6S,6aR,9S,9aR,9bR,11aS)-1-(3-furanyl)tetradecahydro-6-hydroxy-4b,7,7,9a,11a-pentamethyl-3,5-dioxofuro[3a(2),4a(2):5,6]naphth[2,1-c]oxireno[d]pyran-9-acetate
PubChem CID: 163059253
Connections displayed (default: 10).
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| Compound Synonyms | DTXSID401099024, 111004-32-1, Methyl (1S,3aS,4aR,4bR,6S,6aR,9S,9aR,9bR,11aS)-1-(3-furanyl)tetradecahydro-6-hydroxy-4b,7,7,9a,11a-pentamethyl-3,5-dioxofuro[3a(2),4a(2):5,6]naphth[2,1-c]oxireno[d]pyran-9-acetate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 125.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | BPAWUWIFAKISJD-HTWQUKHMSA-N |
| Fcsp3 | 0.7407407407407407 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 36.0 |
| Compound Name | Methyl (1S,3aS,4aR,4bR,6S,6aR,9S,9aR,9bR,11aS)-1-(3-furanyl)tetradecahydro-6-hydroxy-4b,7,7,9a,11a-pentamethyl-3,5-dioxofuro[3a(2),4a(2):5,6]naphth[2,1-c]oxireno[d]pyran-9-acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.22 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 502.6 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl 2-[(1R,2R,4S,7S,8S,11R,12R,13S,16R,17S)-7-(furan-3-yl)-17-hydroxy-1,8,12,15,15-pentamethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-13-yl]acetate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -4.0420497777777795 |
| Inchi | InChI=1S/C27H34O9/c1-23(2)18-17(29)19(30)26(5)14(25(18,4)15(35-23)11-16(28)32-6)7-9-24(3)20(13-8-10-33-12-13)34-22(31)21-27(24,26)36-21/h8,10,12,14-15,17-18,20-21,29H,7,9,11H2,1-6H3/t14-,15+,17+,18-,20+,21-,24+,25+,26+,27-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4([C@@H](OC([C@H]4[C@@H](C(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)O)(C)C)CC(=O)OC)C |
| Xlogp | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C27H34O9 |
- 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