ChemSpider 2D Image | 2,2'-{Sulfanediylbis[(1R,3R,4aR,10aS)-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromene-4a,3-diyl]}diacetamide | C38H44N2O14S

2,2'-{Sulfanediylbis[(1R,3R,4aR,10aS)-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromene-4a,3-diyl]}diacetamide

  • Molecular FormulaC38H44N2O14S
  • Average mass784.826 Da
  • Monoisotopic mass784.251343 Da
  • ChemSpider ID58113309

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

1H-Naphtho[2,3-c]pyran-3-acetamide, 4a,4'a-thiobis[3,4,4a,5,10,10a-hexahydro-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-, (1R,3R,4aR,10aS)- [ACD/Index Name]
2,2'-{Sulfandiylbis[(1R,3R,4aR,10aS)-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromen-4a,3-diyl]}diacetamid [German] [ACD/IUPAC Name]
2,2'-{Sulfanediylbis[(1R,3R,4aR,10aS)-9,10a-dihydroxy-7-methoxy-5,10-dioxo-1-propyl-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromene-4a,3-diyl]}diacetamide [ACD/IUPAC Name]
2,2'-{Sulfanediylbis[(1R,3R,4aR,10aS)-9,10a-dihydroxy-7-méthoxy-5,10-dioxo-1-propyl-1,3,4,5,10,10a-hexahydro-4aH-benzo[g]isochromène-4a,3-diyl]}diacétamide [French] [ACD/IUPAC Name]
Hypogeamicin A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1100.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 169.4±3.0 kJ/mol
Flash Point: 619.4±34.3 °C
Index of Refraction: 1.678
Molar Refractivity: 192.7±0.4 cm3
#H bond acceptors: 16
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 4
ACD/LogP: 8.88
ACD/LogD (pH 5.5): 6.41
ACD/BCF (pH 5.5): 39296.22
ACD/KOC (pH 5.5): 60107.25
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 167.25
ACD/KOC (pH 7.4): 255.82
Polar Surface Area: 298 Å2
Polarizability: 76.4±0.5 10-24cm3
Surface Tension: 86.8±5.0 dyne/cm
Molar Volume: 511.0±5.0 cm3

Click to predict properties on the Chemicalize site


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