Sepositoside A
(1S,24R,30R,31R,35R)-6,7,13,14,18,19,20-heptahydroxy-12-(hydroxymethyl)-31,35-dimethyl-30-[(2R)-6-methyl-4-oxoheptan-2-yl]-2,4,9,11,16,23,40-heptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.026,34.027,31.035,39]tetracont-25-ene-5-carboxylic acid
Also Known As: Sepositoside A|(7~1~R,7~5~R,7~7~S,7~9a~R,7~11a~R)-1~3~,1~4~,1~5~,3~4~,3~5~,5~4~,5~5~-Heptahydroxy-3~6~-(hydroxymethyl)-7~9a~,7~11a~-dimethyl-7~1~-[(2R)-6-methyl-4-oxoheptan-2-yl]-7~2~,7~3~,7~3a~,7~5~,7~5a~,7~6~,7~7~,7~8~,7~9~,7~9a~,7~9b~,7~10~,7~11~,7~11a~-tetradecahydro-7~1~H-2,4,6,8-tetraoxa-1(2,6),3,5(3,2)-trioxana-7(7,5)-cyclopenta[a]phenanthrenacyclononaphane-5~6~-carboxylic acid
| Molecular Formula | C45H70O18 |
|---|---|
| Molecular Weight | 898.45624 g/mol |
| LogP | 0.149 |
| Topological Polar Surface Area | 280.82 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 17 |
| Rotatable Bonds | 7 |
| Exact Mass | 898.45624 |
| Monoisotopic Mass | 898.45624 |
| Heavy Atoms | 63 |
| Complexity | 1679.3433 |
Chemical Identifiers
| CAS Number | 79154-52-2 |
|---|---|
| SMILES | C[C@H](CC(=O)CC(C)C)[C@H]1CCC2[C@@]1(CCC3C2=C[C@@H]4C5[C@@]3(CC[C@@H](C5)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO4)O)O)O)C)C |
Product Overview
Sepositoside A (CAS 79154-52-2), with molecular formula C45H70O18 and molecular weight 898.45624 g/mol. IUPAC: (1S,24R,30R,31R,35R)-6,7,13,14,18,19,20-heptahydroxy-12-(hydroxymethyl)-31,35-dimethyl-30-[(2R)-6-methyl-4-oxoheptan-2-yl]-2,4,9,11,16,23,40-heptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.026,34.027,31.035,39]tetracont-25-ene-5-carboxylic acid.