Cimiside A
(2S,3R,4S,5R)-2-[[(2R,3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
Also Known As: Cimiside A|KST-1A2234|12-Hydroxycimigenol-3-O-xylopyranoside|12beta-Hydroxycimigenol 3-(beta-D-xylopyranoside)|(7r,7ar,7br,8r,13r,13as)-7,13-dihydroxy-11-(2-hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-10,12a-epoxycyclopropa[1',8a']naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl |A-d-xylopyranoside|(7R,7aR,7bR,8R,13R,13aS)-7,13-Dihydroxy-11-(2-hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl beta-D-xylopyranoside|7,13-Dihydroxy-11-(2-hydroxypropan-2-yl)-1,1,7a,8,13a-pentamethyloctadecahydro-5H-10,12a-epoxycyclopropa[1',8'a]naphtho[2',1':4,5]indeno[2,1-b]oxepin-2-yl pentopyranoside
| Molecular Formula | C35H56O10 |
|---|---|
| Molecular Weight | 636.3873 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 158.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 3 |
| Exact Mass | 636.3873 |
| Monoisotopic Mass | 636.3873 |
| Heavy Atoms | 45 |
| Complexity | 1240.0 |
Chemical Identifiers
| CAS Number | 185-69-3 |
|---|---|
| SMILES | C[C@@H]1CC2C(OC3([C@H]1[C@]4([C@@H](CC56CC57CCC(C(C7CCC6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)O2)C(C)(C)O |
| InChIKey | JKPGINPCCVKTKQ-YCOQZNGPSA-N |
Product Overview
Cimiside A (CAS 185-69-3), with molecular formula C35H56O10 and molecular weight 636.3873 g/mol. IUPAC: (2S,3R,4S,5R)-2-[[(2R,3S,16R,17R,18R,19R)-2,16-dihydroxy-22-(2-hydroxypropan-2-yl)-3,8,8,17,19-pentamethyl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol.