ChemSpider 2D Image | (7S,7'S)-3,3'-Bis[(4S)-4-hydroxypentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-2,2',6,6',7,7',8,8'-octahydro-5,5'-biisoquinoline-7,7'-diyl diacetate | C34H40N2O10

(7S,7'S)-3,3'-Bis[(4S)-4-hydroxypentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-2,2',6,6',7,7',8,8'-octahydro-5,5'-biisoquinoline-7,7'-diyl diacetate

  • Molecular FormulaC34H40N2O10
  • Average mass636.689 Da
  • Monoisotopic mass636.268311 Da
  • ChemSpider ID28285824

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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(7S,7'S)-3,3'-Bis[(4S)-4-hydroxypentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-2,2',6,6',7,7',8,8'-octahydro-5,5'-biisochinolin-7,7'-diyl-diacetat [German] [ACD/IUPAC Name]
(7S,7'S)-3,3'-Bis[(4S)-4-hydroxypentyl]-7,7'-dimethyl-6,6',8,8'-tetraoxo-2,2',6,6',7,7',8,8'-octahydro-5,5'-biisoquinoline-7,7'-diyl diacetate [ACD/IUPAC Name]
[5,5'-Biisoquinoline]-6,6',8,8'(2H,2'H,7H,7'H)-tetrone, 7,7'-bis(acetyloxy)-3,3'-bis[(4S)-4-hydroxypentyl]-7,7'-dimethyl-, (7S,7'S)- [ACD/Index Name]
Diacétate de (7S,7'S)-3,3'-bis[(4S)-4-hydroxypentyl]-7,7'-diméthyl-6,6',8,8'-tétraoxo-2,2',6,6',7,7',8,8'-octahydro-5,5'-biisoquinoléine-7,7'-diyle [French] [ACD/IUPAC Name]
chaetoglobin A

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

Density: 1.4±0.1 g/cm3
Boiling Point: 621.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.6±6.0 kJ/mol
Flash Point: 329.9±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 163.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -1.96
ACD/LogD (pH 5.5): -0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 12.43
ACD/LogD (pH 7.4): -0.52
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 12.43
Polar Surface Area: 185 Å2
Polarizability: 64.8±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 471.1±5.0 cm3

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