[(1'R,2'R,3R,3aR,4S,4'S,5'R,6R,6aR,9'R,9aR,9bR,10'S,11'R)-2',4,6-trihydroxy-2',6,9,11'-tetramethyl-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: 155540769
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| Compound Synonyms | CHEMBL4483468 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1480.0 |
| 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',4,6-trihydroxy-2',6,9,11'-tetramethyl-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 | 3.1 |
| Molecular Formula | C35H44O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PJLLTBWJDGQDMZ-MSRHLBDJSA-N |
| Fcsp3 | 0.6857142857142857 |
| Logs | -3.674 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.819 |
| Compound Name | [(1'R,2'R,3R,3aR,4S,4'S,5'R,6R,6aR,9'R,9aR,9bR,10'S,11'R)-2',4,6-trihydroxy-2',6,9,11'-tetramethyl-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 | 608.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.299 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 608.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.381713600000003 |
| Inchi | InChI=1S/C35H44O9/c1-8-16(2)28(37)42-21-14-33(7,41)34-12-11-31(5,27(34)26-23(21)18(4)29(38)43-26)35(15-34)24-20(36)13-32(6,40)19-10-9-17(3)22(19)25(24)44-30(35)39/h8-9,11-12,19-27,36,40-41H,4,10,13-15H2,1-3,5-7H3/b16-8+/t19-,20+,21+,22+,23-,24-,25-,26+,27+,31-,32-,33-,34+,35+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)O[C@H]1C[C@@]([C@@]23C[C@@]4([C@@H]5[C@H](C[C@@]([C@@H]6CC=C([C@@H]6[C@H]5OC4=O)C)(C)O)O)[C@@]([C@@H]2[C@@H]7[C@@H]1C(=C)C(=O)O7)(C=C3)C)(C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients