ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-(2-cyclohexylacetoxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | C33H42O14

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

  • Molecular FormulaC33H42O14
  • Average mass662.678 Da
  • Monoisotopic mass662.257446 Da
  • ChemSpider ID405310

  • 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)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-6-[(cyclohexylacetyl)oxy]-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name)
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylen-6-phenylhexyl]-6-(2-cyclohexylacetoxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-(2-cyclohexylacetoxy)-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)-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl]-6-(2-cyclohexylacétoxy)-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique [French] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-(2-cyclohexyl-acetoxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL330577/
SQUALESTATIN ANALOG 22

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

AIDS027720 [DBID]
AIDS-027720 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 847.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 129.0±3.0 kJ/mol
Flash Point: 265.6±27.8 °C
Index of Refraction: 1.603
Molar Refractivity: 160.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 4
ACD/LogP: 9.34
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 223 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 70.3±5.0 dyne/cm
Molar Volume: 466.8±5.0 cm3

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