ChemSpider 2D Image | (2R,3R,4bS,6aS,14aS,14bR,16aS)-3,4b-Dihydroxy-9-[(1S,2S,4S)-2-(2-hydroxy-2-propanyl)-4-isopropenylcyclobutyl]-2-isopropenyl-14a,14b-dimethyl-3,5,6,6a,7,14a,14b,15,16,16a-decahydro-2H-pyrano[3',2':5,6] naphtho[1,2-c][1]benzazocine-8,14(4bH,13H)-dione | C37H49NO6

(2R,3R,4bS,6aS,14aS,14bR,16aS)-3,4b-Dihydroxy-9-[(1S,2S,4S)-2-(2-hydroxy-2-propanyl)-4-isopropenylcyclobutyl]-2-isopropenyl-14a,14b-dimethyl-3,5,6,6a,7,14a,14b,15,16,16a-decahydro-2H-pyrano[3',2':5,6] naphtho[1,2-c][1]benzazocine-8,14(4bH,13H)-dione

  • Molecular FormulaC37H49NO6
  • Average mass603.788 Da
  • Monoisotopic mass603.356018 Da
  • ChemSpider ID58197188

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2R,3R,4bS,6aS,14aS,14bR,16aS)-3,4b-Dihydroxy-9-[(1S,2S,4S)-2-(2-hydroxy-2-propanyl)-4-isopropenylcyclobutyl]-2-isopropenyl-14a,14b-dimethyl-3,5,6,6a,7,14a,14b,15,16,16a-decahydro-2H-pyrano[3',2':5,6] naphtho[1,2-c][1]benzazocin-8,14(4bH,13H)-dion [German] [ACD/IUPAC Name]
(2R,3R,4bS,6aS,14aS,14bR,16aS)-3,4b-Dihydroxy-9-[(1S,2S,4S)-2-(2-hydroxy-2-propanyl)-4-isopropenylcyclobutyl]-2-isopropenyl-14a,14b-dimethyl-3,5,6,6a,7,14a,14b,15,16,16a-decahydro-2H-pyrano[3',2':5,6] naphtho[1,2-c][1]benzazocine-8,14(4bH,13H)-dione [ACD/IUPAC Name]
(2R,3R,4bS,6aS,14aS,14bR,16aS)-3,4b-Dihydroxy-9-[(1S,2S,4S)-2-(2-hydroxy-2-propanyl)-4-isopropénylcyclobutyl]-2-isopropényl-14a,14b-diméthyl-3,5,6,6a,7,14a,14b,15,16,16a-décahydro-2H-pyrano[3',2':5,6] naphto[1,2-c][1]benzazocine-8,14(4bH,13H)-dione [French] [ACD/IUPAC Name]
2H-Pyrano[3',2':5,6]naphtho[1,2-c][1]benzazocine-8,14(4bH,13H)-dione, 3,5,6,6a,7,14a,14b,15,16,16a-decahydro-3,4b-dihydroxy-9-[(1S,2S,4S)-2-(1-hydroxy-1-methylethyl)-4-(1-methylethenyl)cyclobutyl]-14a ,14b-dimethyl-2-(1-methylethenyl)-, (2R,3R,4bS,6aS,14aS,14bR,16aS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 753.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 115.2±3.0 kJ/mol
Flash Point: 409.4±32.9 °C
Index of Refraction: 1.611
Molar Refractivity: 168.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 6.43
ACD/BCF (pH 5.5): 45740.53
ACD/KOC (pH 5.5): 75409.52
ACD/LogD (pH 7.4): 6.43
ACD/BCF (pH 7.4): 45740.43
ACD/KOC (pH 7.4): 75409.35
Polar Surface Area: 116 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 486.9±5.0 cm3

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