ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-6-Acetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | C27H32O14

(1S,3S,4S,5R,6R,7R)-6-Acetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

  • Molecular FormulaC27H32O14
  • Average mass580.535 Da
  • Monoisotopic mass580.179199 Da
  • ChemSpider ID405303

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,3S,4S,5R,6R,7R)-6-(acetyloxy)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name)
(1S,3S,4S,5R,6R,7R)-6-Acetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylen-6-phenylhexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-6-Acetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-6-acétoxy-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique [French] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-6-Acetoxy-1-((4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
2,6-dihydroxy-7-methylcarbonyloxy-5-[3-(2-methyl-1-methylcarbonyloxy-3-phenylpropyl)-3-butenyl]-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL314078/
SQUALESTATIN ANALOG 15

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS027713 [DBID]
AIDS-027713 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 797.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 121.7±3.0 kJ/mol
Flash Point: 261.2±26.4 °C
Index of Refraction: 1.609
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 4
ACD/LogP: 6.75
ACD/LogD (pH 5.5): -1.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 74.6±5.0 dyne/cm
Molar Volume: 388.8±5.0 cm3

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