Artanomalide D
PubChem CID: 44627812
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| Compound Synonyms | Artanomalide D, ((2'S,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-4-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro(4,5,9a,9b-tetrahydro-3aH-azuleno(4,5-b)furan-3,15'-8-oxatetracyclo(9.2.2.01,10.05,9)pentadec-12-ene)-2'-yl) acetate, [(2'S,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-4-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-2'-yl] acetate, CHEMBL1076802 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2'S,3aR,4S,5'S,9'S,9aS,9bR,10'S,11'R)-4-hydroxy-2',6,9,11'-tetramethyl-6'-methylidene-2,7,7'-trioxospiro[4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-3,15'-8-oxatetracyclo[9.2.2.01,10.05,9]pentadec-12-ene]-2'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C32H36O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VFJMOBCSAQZZGH-UPBIVHIMSA-N |
| Fcsp3 | 0.625 |
| Logs | -4.418 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.954 |
| Compound Name | Artanomalide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 548.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 548.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 548.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.760118400000003 |
| Inchi | InChI=1S/C32H36O8/c1-14-12-20(35)23-25(22-15(2)11-19(34)21(14)22)39-28(37)32(23)13-31-10-9-29(32,5)26(31)24-18(16(3)27(36)38-24)7-8-30(31,6)40-17(4)33/h9-11,18,20,22-26,35H,3,7-8,12-13H2,1-2,4-6H3/t18-,20-,22-,23+,24-,25+,26-,29+,30-,31?,32?/m0/s1 |
| Smiles | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)O)C4(CC56C=C[C@@]4([C@@H]5[C@@H]7[C@@H](CC[C@]6(C)OC(=O)C)C(=C)C(=O)O7)C)C(=O)O3)C(=CC2=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Anomala (Plant) Rel Props:Source_db:cmaup_ingredients