[(1'R,2'R,3R,3aR,4S,4'S,5'R,6R,6aR,9'R,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-4'-[(E)-2-methylbut-2-enoyl]oxy-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (E)-2-methylbut-2-enoate
PubChem CID: 155518387
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| Compound Synonyms | CHEMBL4446797 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1'R,2'R,3R,3aR,4S,4'S,5'R,6R,6aR,9'R,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-4'-[(E)-2-methylbut-2-enoyl]oxy-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C40H50O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCFIJQWPWJIOIO-SZWVDDKXSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.97 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.468 |
| Compound Name | [(1'R,2'R,3R,3aR,4S,4'S,5'R,6R,6aR,9'R,9aR,9bR,10'S,11'R)-2',6-dihydroxy-2',6,9,11'-tetramethyl-4'-[(E)-2-methylbut-2-enoyl]oxy-6'-methylidene-2,7'-dioxospiro[4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-4-yl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.34 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 690.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -6.807846000000002 |
| Inchi | InChI=1S/C40H50O10/c1-10-19(3)32(41)47-24-17-38(9,46)39-15-14-36(7,31(39)30-27(24)22(6)34(43)49-30)40(18-39)28-25(48-33(42)20(4)11-2)16-37(8,45)23-13-12-21(5)26(23)29(28)50-35(40)44/h10-12,14-15,23-31,45-46H,6,13,16-18H2,1-5,7-9H3/b19-10+,20-11+/t23-,24+,25+,26+,27-,28-,29-,30+,31+,36-,37-,38-,39+,40+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@@]([C@@H]2CC=C([C@@H]2[C@@H]3[C@@H]1[C@@]4(C[C@@]56C=C[C@@]4([C@@H]5[C@@H]7[C@@H]([C@H](C[C@@]6(C)O)OC(=O)/C(=C/C)/C)C(=C)C(=O)O7)C)C(=O)O3)C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients