Found 1 result

Search term: WREJHQHCOHIGLU (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1S,3S,4S,5R,6R,7R)-6,7-Diacetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid | C29H34O15

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

  • Molecular FormulaC29H34O15
  • Average mass622.571 Da
  • Monoisotopic mass622.189758 Da
  • ChemSpider ID405316

  • 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)-6,7-bis(acetyloxy)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name)
(1S,3S,4S,5R,6R,7R)-6,7-Diacetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylen-6-phenylhexyl]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure [German] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-6,7-Diacetoxy-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid [ACD/IUPAC Name]
Acide (1S,3S,4S,5R,6R,7R)-6,7-diacétoxy-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl]-4-hydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique [French] [ACD/IUPAC Name]
(1S,3S,4S,5R,6R,7R)-6,7-Diacetoxy-1-((4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4-hydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
SQUALESTATIN ANALOG 31

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

AIDS027728 [DBID]
AIDS-027728 [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: 790.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.6±3.0 kJ/mol
Flash Point: 253.3±26.4 °C
Index of Refraction: 1.592
Molar Refractivity: 144.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 7.57
ACD/LogD (pH 5.5): -0.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 229 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 426.3±5.0 cm3

Click to predict properties on the Chemicalize site


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