ChemSpider 2D Image | Nimbolinin C | C38H46O9

Nimbolinin C

  • Molecular FormulaC38H46O9
  • Average mass646.766 Da
  • Monoisotopic mass646.314209 Da
  • ChemSpider ID8969582
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(2E)-3-Phénylacrylate de (2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-9-acétoxy-2-(3-furyl)-12-hydroxy-5-méthoxy-1,6b,9a,12a-tétraméthyl-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tétradécahydro-2H,5 H-cyclopenta[b]furo[2',3',4':4,5]naphto[2,1-d]oxépin-7-yle [French] [ACD/IUPAC Name]
(2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-9-Acetoxy-2-(3-furyl)-12-hydroxy-5-methoxy-1,6b,9a,12a-tetramethyl-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-2H,5H-cyclopenta[b]furo[2',3' ,4':4,5]naphtho[2,1-d]oxepin-7-yl (2E)-3-phenylacrylate [ACD/IUPAC Name]
(2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-9-Acetoxy-2-(3-furyl)-12-hydroxy-5-methoxy-1,6b,9a,12a-tetramethyl-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-2H,5H-cyclopenta[b]furo[2',3' ,4':4,5]naphtho[2,1-d]oxepin-7-yl-(2E)-3-phenylacrylat [German] [ACD/IUPAC Name]
2-Propenoic acid, 3-phenyl-, (2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-9-(acetyloxy)-2-(3-furanyl)-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-12-hydroxy-5-methoxy-1,6b,9a,12a-tetram ethyl-2H,5H-cyclopenta[b]furo[2',3',4':4,5]naphth[2,1-d]oxepin-7-yl ester, (2E)- [ACD/Index Name]
Nimbolinin C

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 722.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.8±3.0 kJ/mol
Flash Point: 390.8±32.9 °C
Index of Refraction: 1.600
Molar Refractivity: 173.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.90
ACD/BCF (pH 5.5): 3142.30
ACD/KOC (pH 5.5): 11089.81
ACD/LogD (pH 7.4): 4.90
ACD/BCF (pH 7.4): 3142.29
ACD/KOC (pH 7.4): 11089.80
Polar Surface Area: 114 Å2
Polarizability: 68.6±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 505.9±5.0 cm3

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