Laciniatoside V
PubChem CID: 183537
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| Compound Synonyms | Laciniatoside V, 120416-05-9, methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, methyl (1R,4aS,6S,7R,7aS)-1-hydroxy-6-(((2S,3R,4S)-4-(2-hydroxyethyl)-2-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-3-vinyl-3,4-dihydro-2H-pyran-5-carbonyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate, (1R,4AS,6S,7R,7ar)-1-hydroxy-4-(methoxycarbonyl)-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-6-yl (2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-(((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-3,4-dihydro-2H-pyran-5-carboxylic acid, (1R,4AS,6S,7R,7ar)-1-hydroxy-4-(methoxycarbonyl)-7-methyl-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-6-yl (2S,3S,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-{[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydro-2H-pyran-5-carboxylic acid, methyl (1R,4aS,6S,7R,7aS)-6-((2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carbonyl)oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylate, DTXSID30923394, Methyl 6-{[3-ethenyl-2-(hexopyranosyloxy)-4-(2-hydroxyethyl)-3,4-dihydro-2H-pyran-5-carbonyl]oxy}-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
|---|---|
| Topological Polar Surface Area | 211.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | methyl (1R,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-hydroxyethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Is Pains | False |
| Molecular Formula | C27H38O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MXXRZVWQIBOVFZ-CQWPOWKPSA-N |
| Fcsp3 | 0.7037037037037037 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Laciniatoside V |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.226 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 586.226 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 586.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3035394000000013 |
| Inchi | InChI=1S/C27H38O14/c1-4-12-13(5-6-28)15(10-38-26(12)41-27-22(32)21(31)20(30)18(8-29)40-27)24(34)39-17-7-14-16(23(33)36-3)9-37-25(35)19(14)11(17)2/h4,9-14,17-22,25-32,35H,1,5-8H2,2-3H3/t11-,12+,13-,14+,17-,18+,19+,20+,21-,22+,25+,26-,27-/m0/s1 |
| Smiles | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O)OC(=O)C3=CO[C@H]([C@@H]([C@@H]3CCO)C=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dipsacus Asperoides (Plant) Rel Props:Source_db:cmaup_ingredients