Marthasteroside A1
Basic information
- CAS
88434-24-6- Standard SMILES
CC(C)CC(=O)C[C@@H](C)[C@H]1CCC2C3=C[C@H](OC4OC(C)C(O)C(OC5OCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(OC7OC(C)C(O)C(O)C7O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4O)C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)C3CC[C@@]21C- InChIKey
WIJGXCZIUOZVQC-XBRWMGPISA-N- Molecular formula
- C62H102O31S
- Average molar mass
- 1,375.5 g/mol
- Monoisotopic mass
- 1,374.6125776
Overview
Marthasteroside A1 has been reported in Culcita novaeguineae with data available.
Names & identifiers
- Preferred name
- Marthasteroside A1
- IUPAC
- [(3S,6S,10R,13R,17R)-6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Names & synonyms
Marthasteroside A1DTXSID3042003588434-24-6RefChem:155928DTXCID10370882Cholest-9(11)-en-23-one, 6-((O-6-deoxy-beta-D-galactopyranosyl-(1-3)-O-6-deoxy-beta-D-galactopyranosyl-(1-2)-O-beta-D-galactopyranosyl-(1-4)-O-(6-deoxy-beta-D-lucopyranosyl-(1-2))-O-beta-D-xylopyranosyl-(1-3)-6-deoxy-beta-D-glucopyranosyl)oxy)-20-hydroxy-3-(sulfooxy)-, monosodium salt, (3beta,5alpha,6alpha,20xi)-((3S,6S,10R,13R,17R)-6-(4-(5-(3-(3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-17-((2R)-6-methyl-4-oxoheptan-2-yl)-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-yl) hydrogen sulfate[(3S,6S,10R,13R,17R)-6-[4-[5-[3-[3,5-dihydroxy-6-methyl-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
Properties
Computed structural properties
- XLogP
- -2.7
- Topological polar surface area
- 483 Ų
- Hydrogen bond donors
- 15
- Hydrogen bond acceptors
- 31
- Rotatable bonds
- 20
- Heavy atoms
- 94
- Formal charge
- 0
- Complexity
- 2,680
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…