ChemSpider 2D Image | {(4aR,6E,8R,8aR,10S)-6-[(Benzyloxy)imino]-3-bromo-2-(cyclopropylmethoxy)-8-[(4-methoxybenzyl)sulfanyl]-5,6,7,8,9,10,11,12-octahydro-4aH-[1]benzofuro[3a,3,2-ef][2]benzazepin-10-yl}methanol | C35H39BrN2O5S

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

  • Molecular FormulaC35H39BrN2O5S
  • Average mass679.664 Da
  • Monoisotopic mass678.176270 Da
  • ChemSpider ID8547832
  • 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)-6-[(Benzyloxy)imino]-3-brom-2-(cyclopropylmethoxy)-8-[(4-methoxybenzyl)sulfanyl]-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)-6-[(Benzyloxy)imino]-3-bromo-2-(cyclopropylmethoxy)-8-[(4-methoxybenzyl)sulfanyl]-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)-6-[(Benzyloxy)imino]-3-bromo-2-(cyclopropylméthoxy)-8-[(4-méthoxybenzyl)sulfanyl]-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-(phenylmethyl)oxime, (4aR,6E,8R,8aR,10 S)- [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-(phenylmethyl)oxime, (4aR,8R,8aR,10S)-
Secramine
SECRAMINE A

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

Density: 1.5±0.1 g/cm3
Boiling Point: 795.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 121.4±3.0 kJ/mol
Flash Point: 435.1±35.7 °C
Index of Refraction: 1.683
Molar Refractivity: 174.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 345.23
ACD/KOC (pH 5.5): 687.91
ACD/LogD (pH 7.4): 5.78
ACD/BCF (pH 7.4): 12420.36
ACD/KOC (pH 7.4): 24749.21
Polar Surface Area: 107 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 53.8±7.0 dyne/cm
Molar Volume: 459.5±7.0 cm3

Click to predict properties on the Chemicalize site






Advertisement