ChemSpider 2D Image | (3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-Ethyl-28-hydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.0~5,16~.0~7,15~.0~8,12~]octacosa-1(28),3,13,18-tetraene-2,20,27-trione | C30H40N2O4

(3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-Ethyl-28-hydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(28),3,13,18-tetraene-2,20,27-trione

  • Molecular FormulaC30H40N2O4
  • Average mass492.650 Da
  • Monoisotopic mass492.298798 Da
  • ChemSpider ID35516707

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-Ethyl-28-hydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(28),3,13,18-tetraen-2,20,27-trion [German] [ACD/IUPAC Name]
(3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-Ethyl-28-hydroxy-10,26-dimethyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(28),3,13,18-tetraene-2,20,27-trione [ACD/IUPAC Name]
(3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-Éthyl-28-hydroxy-10,26-diméthyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(28),3,13,18-tétraène-2,20,27-trione [French] [ACD/IUPAC Name]
14,17-Metheno-17H-as-indaceno[3,2-k][1,6]diazacycloheptadecine-9,16,18(1H)-trione, 3-ethyl-2,3,3a,5a,5b,6,10,11,12,13,14,15,20a,21,21a,21b-hexadecahydro-22-hydroxy-2,15-dimethyl-, (2R,3R,3aS,5aR,5bS,7 Z,14S,19E,20aS,21aR,21bR)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 730.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.8±6.0 kJ/mol
Flash Point: 395.6±32.9 °C
Index of Refraction: 1.603
Molar Refractivity: 139.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 118.36
ACD/KOC (pH 5.5): 539.40
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 2.04
ACD/KOC (pH 7.4): 9.29
Polar Surface Area: 87 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 53.5±5.0 dyne/cm
Molar Volume: 405.4±5.0 cm3

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