N-[2-[5-[3-acetamido-4,5-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-4-oxohept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Basic information
- CAS
114066-51-2- Standard SMILES
CC(=O)NC1C(OC2COC(OC3CCC4(C)C5=C(CCC4C3(C)C)C3CCC(C(C)CC(=O)C=C(C)C)C3(C)CC5)C(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3NC(C)=O)C2O)OC(CO)C(O)C1O- InChIKey
WQPAMXVSIZMQQI-UHFFFAOYSA-N- Molecular formula
- C55H88N2O20
- Average molar mass
- 1,097.3 g/mol
- Monoisotopic mass
- 1,096.5930432
Names & identifiers
- Preferred name
- N-[2-[5-[3-acetamido-4,5-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-4-oxohept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- IUPAC
- N-[2-[5-[3-acetamido-4,5-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-4-oxohept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
- English name
- sarasinoside C1
- Molecular formula
- C55H88N2O20
- Molecular weight
- 1097.3
Names & synonyms
N-[2-[5-[3-acetamido-4,5-dihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4-hydroxy-6-[[4,4,10,13-tetramethyl-17-(6-methyl-4-oxohept-5-en-2-yl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamideorb1983660TP2439Cholesta-8,24-dien-23-one, 3-((O-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl-(1-4)-O-(O-beta-D-xylopyranosyl-(1-6)-2-(acetylamino)-2-deoxy-beta-D-glucopyranosyl-(1-2))-beta-D-xylopyranosyl)oxy)-4,4-dimethyl-, (3beta,5alpha)-sarasinoside C1Cholesta-8,24-dien-23-one, 3-[[O-2-(acetylamino)-2-deoxy-β-D-galactopyranosyl-(1→4)-O-[O-β-D-xylopyranosyl-(1→6)-2-(acetylamino)-2-deoxy-β-D-glucopyranosyl-(1→2)]-β-D-xylopyranosyl]oxy]-4,4-dimethyl-, (3β,5α)- (9CI)
Database identifiers
- CAS
114066-51-2
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 331 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 20
- Rotatable bonds
- 16
- Heavy atoms
- 77
- Formal charge
- 0
- Complexity
- 2,160
Physicochemical properties
- Boiling point
- 1202.4 · 1202.4±65.0 °C(Predicted)
- Density
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- pka
- 12.78 · 12.78±0.70(Predicted)
Chemistry & industry
Applications
DescriptionSarasinoside C1 is a norlanostane-triterpenoid oligoglycoside from the Palauan marine sponge Asteropus sarasinosum.
UsesSarasinoside C1 is a 30-norlanostane saponin isolated from the sea sponge Melophlus sarasinorum collected from Kimbe Bay, Papua New Guinea. Sarasinoside C1 has potential roles in marine ecology and pharmacological applications[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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