3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
PubChem CID: 101677490
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 952.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C29H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQMLFJWIKARBFW-BEVFCYNPSA-N |
| Fcsp3 | 0.896551724137931 |
| Logs | -3.92 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.31 |
| Compound Name | 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 520.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1931106000000025 |
| Inchi | InChI=1S/C29H44O8/c1-15-23(31)24(32)25(33)26(36-15)37-18-6-9-27(2)17(13-18)4-5-21-20(27)7-10-28(3)19(8-11-29(21,28)34)16-12-22(30)35-14-16/h12,15,17-21,23-26,31-34H,4-11,13-14H2,1-3H3/t15-,17-,18+,19-,20+,21-,23+,24+,25-,26+,27+,28-,29+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Angustifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Clematis Barbellata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Clematis Brachiata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Clematis Buchananiana (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Clematis Chinensis (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Clematis Connata (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Clematis Flammula (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Clematis Florida (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Clematis Gauriana (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Clematis Gouriana (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Clematis Grata (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Clematis Hexapetala (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Clematis Manshurica (Plant) Rel Props:Reference: - 14. Outgoing r'ship
FOUND_INto/from Clematis Montana (Plant) Rel Props:Reference: - 15. Outgoing r'ship
FOUND_INto/from Clematis Napaulensis (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Clematis Orientalis (Plant) Rel Props:Reference: - 17. Outgoing r'ship
FOUND_INto/from Clematis Smilacifolia (Plant) Rel Props:Reference: - 18. Outgoing r'ship
FOUND_INto/from Clematis Tangutica (Plant) Rel Props:Reference: - 19. Outgoing r'ship
FOUND_INto/from Clematis Terniflora (Plant) Rel Props:Source_db:npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Clematis Tibetana (Plant) Rel Props:Reference: - 21. Outgoing r'ship
FOUND_INto/from Cytisus Austriacus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Cytisus Caramanicus (Plant) Rel Props:Reference: - 23. Outgoing r'ship
FOUND_INto/from Cytisus Ciliatus (Plant) Rel Props:Reference: - 24. Outgoing r'ship
FOUND_INto/from Cytisus Ratisbonensis (Plant) Rel Props:Reference: - 25. Outgoing r'ship
FOUND_INto/from Cytisus Scoparius (Plant) Rel Props:Reference: - 26. Outgoing r'ship
FOUND_INto/from Schnabelia Terniflora (Plant) Rel Props:Reference: - 27. Outgoing r'ship
FOUND_INto/from Tagetes Terniflora (Plant) Rel Props:Reference: