ChemSpider 2D Image | (9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-dimethyl-14-methylene-3,4,6,7,8,9,10,12a,13,14,15,15a,16,17-tetradecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,5,18-trione | C29H37NO5

(9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-dimethyl-14-methylene-3,4,6,7,8,9,10,12a,13,14,15,15a,16,17-tetradecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,5,18-trione

  • Molecular FormulaC29H37NO5
  • Average mass479.608 Da
  • Monoisotopic mass479.267181 Da
  • ChemSpider ID35516918

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-dimethyl-14-methylen-3,4,6,7,8,9,10,12a,13,14,15,15a,16,17-tetradecahydro-2H-oxacyclotetradecino[2,3-d]isoindol-2,5,18-trion [German] [ACD/IUPAC Name]
(9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-dimethyl-14-methylene-3,4,6,7,8,9,10,12a,13,14,15,15a,16,17-tetradecahydro-2H-oxacyclotetradecino[2,3-d]isoindole-2,5,18-trione [ACD/IUPAC Name]
(9R,11E,12aS,13S,15S,15aS,16S,18aS)-16-Benzyl-13-hydroxy-9,15-diméthyl-14-méthylène-3,4,6,7,8,9,10,12a,13,14,15,15a,16,17-tétradécahydro-2H-oxacyclotétradécino[2,3-d]isoindole-2,5,18-trione [French] [ACD/IUPAC Name]
2H-Oxacyclotetradecino[2,3-d]isoindole-2,5,18-trione, 3,4,6,7,8,9,10,12a,13,14,15,15a,16,17-tetradecahydro-13-hydroxy-9,15-dimethyl-14-methylene-16-(phenylmethyl)-, (9R,11E,12aS,13S,15S,15aS,16S,18aS) - [ACD/Index Name]
Cytochalasin B6

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

Density: 1.2±0.1 g/cm3
Boiling Point: 727.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 393.9±32.9 °C
Index of Refraction: 1.579
Molar Refractivity: 133.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 207.49
ACD/KOC (pH 5.5): 1585.31
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 207.49
ACD/KOC (pH 7.4): 1585.31
Polar Surface Area: 93 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 402.4±5.0 cm3

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