ChemSpider 2D Image | Nimbolinin A | C37H44O10

Nimbolinin A

  • Molecular FormulaC37H44O10
  • Average mass648.739 Da
  • Monoisotopic mass648.293457 Da
  • ChemSpider ID8755461
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-7,9-Diacetoxy-2-(3-furyl)-5-hydroxy-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-12-yl benzoate [ACD/IUPAC Name]
(2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-7,9-Diacetoxy-2-(3-furyl)-5-hydroxy-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-12-yl-benzoat [German] [ACD/IUPAC Name]
2H,5H-Cyclopenta[b]furo[2',3',4':4,5]naphth[2,1-d]oxepin-5,7,9,12-tetrol, 2-(3-furanyl)-3,3a,6,6a,6b,7,8,9,9a,10,11a,11b,12,12a-tetradecahydro-1,6b,9a,12a-tetramethyl-, 7,9-diacetate 12-benzoate, (2R, 3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)- [ACD/Index Name]
Benzoate de (2R,3aS,5R,6aR,6bR,7S,9R,9aR,11aR,11bR,12S,12aR)-7,9-diacétoxy-2-(3-furyl)-5-hydroxy-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-12-yle [French] [ACD/IUPAC Name]
Nimbolinin A

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.1±32.9 °C
Index of Refraction: 1.599
Molar Refractivity: 168.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.88
ACD/BCF (pH 5.5): 3009.32
ACD/KOC (pH 5.5): 10751.84
ACD/LogD (pH 7.4): 4.88
ACD/BCF (pH 7.4): 3009.30
ACD/KOC (pH 7.4): 10751.77
Polar Surface Area: 131 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 493.3±5.0 cm3

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