Geraniin
[(39R)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 3,4,5-trihydroxybenzoate
Also Known As: Geraniin|KST-1A6529|NCI60_027273|(26br)-2,3,11,12,13,14,15,16,26,26,26a-undecahydroxy-5,9,18,23,25-pentaoxo-5,7a,9,18,20,21,21a,23,25,26,26a,26b-dodecahydro-7h-21,7-(epoxymethano)-1,6,8,19,22-pentaoxadibenzo[5',6':7',8']cyclododeca[1',2':7,8]cycloundeca[1,2,3,4-def]fluoren-28-yl 3,4,5-trihydroxybenzoate
| Molecular Formula | C41H28O27 |
|---|---|
| Molecular Weight | 952.0818 g/mol |
| LogP | -0.6 |
| Topological Polar Surface Area | 450.0 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 27 |
| Rotatable Bonds | 3 |
| Exact Mass | 952.0818 |
| Monoisotopic Mass | 952.0818 |
| Heavy Atoms | 68 |
| Complexity | 2080.0 |
Chemical Identifiers
| CAS Number | 61444-45-9 |
|---|---|
| SMILES | C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O |
| InChIKey | WTKZYPVTAXZSEM-RUSDYTCLSA-N |
Product Overview
Geraniin (CAS 61444-45-9), with molecular formula C41H28O27 and molecular weight 952.0818 g/mol. IUPAC: [(39R)-1,2,2,14,15,16,19,20,21,35,36-undecahydroxy-3,6,11,24,32-pentaoxo-7,10,25,28,31,40-hexaoxaoctacyclo[35.2.1.05,39.08,27.09,30.012,17.018,23.033,38]tetraconta-4,12,14,16,18,20,22,33,35,37-decaen-29-yl] 3,4,5-trihydroxybenzoate.
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