ChemSpider 2D Image | (2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-9-Acetoxy-2-(3-furyl)-5,12-dihydroxy-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)-2-methyl-2-butenoate | C33H44O9

(2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-9-Acetoxy-2-(3-furyl)-5,12-dihydroxy-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)-2-methyl-2-butenoate

  • Molecular FormulaC33H44O9
  • Average mass584.697 Da
  • Monoisotopic mass584.298523 Da
  • ChemSpider ID4942821

  • 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)-2-Méthyl-2-buténoate de (2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-9-acétoxy-2-(3-furyl)-5,12-dihydroxy-1,6b,9a,12a-tétraméthyl-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tétradécahydro-2H,5H- 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)-5,12-dihydroxy-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)-2-methyl-2-butenoate [ACD/IUPAC Name]
(2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-9-Acetoxy-2-(3-furyl)-5,12-dihydroxy-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)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (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-5,12-dihydroxy-1,6b,9a,12a-tetramethyl-2 H,5H-cyclopenta[b]furo[2',3',4':4,5]naphth[2,1-d]oxepin-7-yl ester, (2E)- [ACD/Index Name]
91933-11-8 [RN]
Adenia volkesii toxin
Volkensin

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

Density: 1.3±0.1 g/cm3
Boiling Point: 674.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.1±3.0 kJ/mol
Flash Point: 361.8±31.5 °C
Index of Refraction: 1.585
Molar Refractivity: 152.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.80
ACD/KOC (pH 5.5): 2815.08
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.79
ACD/KOC (pH 7.4): 2815.06
Polar Surface Area: 125 Å2
Polarizability: 60.5±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 455.0±5.0 cm3

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