ChemSpider 2D Image | [(4aR,6E,8R,8aR,10S)-3-Bromo-2-(cyclopropylmethoxy)-8-[(4-methoxybenzyl)sulfanyl]-6-(methoxyimino)-5,6,7,8,9,10,11,12-octahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-10-yl]methanol | C29H35BrN2O5S

[(4aR,6E,8R,8aR,10S)-3-Bromo-2-(cyclopropylmethoxy)-8-[(4-methoxybenzyl)sulfanyl]-6-(methoxyimino)-5,6,7,8,9,10,11,12-octahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-10-yl]methanol

  • Molecular FormulaC29H35BrN2O5S
  • Average mass603.568 Da
  • Monoisotopic mass602.145020 Da
  • ChemSpider ID20160049

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

[(4aR,6E,8R,8aR,10S)-3-Brom-2-(cyclopropylmethoxy)-8-[(4-methoxybenzyl)sulfanyl]-6-(methoxyimino)-5,6,7,8,9,10,11,12-octahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-10-yl]methanol [German] [ACD/IUPAC Name]
[(4aR,6E,8R,8aR,10S)-3-Bromo-2-(cyclopropylmethoxy)-8-[(4-methoxybenzyl)sulfanyl]-6-(methoxyimino)-5,6,7,8,9,10,11,12-octahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-10-yl]methanol [ACD/IUPAC Name]
[(4aR,6E,8R,8aR,10S)-3-Bromo-2-(cyclopropylméthoxy)-8-[(4-méthoxybenzyl)sulfanyl]-6-(méthoxyimino)-5,6,7,8,9,10,11,12-octahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazépin-10-yl]méthanol [French] [ACD/IUPAC Name]
6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 3-bromo-2-(cyclopropylmethoxy)-4a,5,7,8,9,10,11,12-octahydro-10-(hydroxymethyl)-8-[[(4-methoxyphenyl)methyl]thio]-, O-methyloxime, (4aR,6E,8R,8aR,10S)- [ACD/Index Name]
6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one, 3-bromo-2-(cyclopropylmethoxy)-4a,5,7,8,9,10,11,12-octahydro-10-(hydroxymethyl)-8-[[(4-methoxyphenyl)methyl]thio]-, O-methyloxime, (4aR,8R,8aR,10S)-
SECRAMINE B

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

Density: 1.5±0.1 g/cm3
Boiling Point: 726.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.3±3.0 kJ/mol
Flash Point: 393.0±35.7 °C
Index of Refraction: 1.687
Molar Refractivity: 149.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 23.26
ACD/KOC (pH 5.5): 101.09
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 817.36
ACD/KOC (pH 7.4): 3552.69
Polar Surface Area: 107 Å2
Polarizability: 59.0±0.5 10-24cm3
Surface Tension: 54.0±7.0 dyne/cm
Molar Volume: 391.0±7.0 cm3

Click to predict properties on the Chemicalize site


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