ChemSpider 2D Image | (1S,2S,13R)-22-(2-Methyl-2-propen-1-yl)-14-oxa-11,22-diazaheptacyclo[13.9.1.0~1,13~.0~2,21~.0~4,12~.0~5,10~.0~19,25~]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol | C26H26N2O3

(1S,2S,13R)-22-(2-Methyl-2-propen-1-yl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol

  • Molecular FormulaC26H26N2O3
  • Average mass414.496 Da
  • Monoisotopic mass414.194336 Da
  • ChemSpider ID25023535

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1S,2S,13R)-22-(2-Methyl-2-propen-1-yl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaen-2,16-diol [German] [ACD/IUPAC Name]
(1S,2S,13R)-22-(2-Methyl-2-propen-1-yl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaene-2,16-diol [ACD/IUPAC Name]
(1S,2S,13R)-22-(2-Méthyl-2-propén-1-yl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15(25),16,18-heptaène-2,16-diol [French] [ACD/IUPAC Name]
4,8-Methanobenzofuro[2,3-a]pyrido[4,3-b]carbazole-1,8a(9H)-diol, 5,6,7,8,14,14b-hexahydro-7-(2-methyl-2-propen-1-yl)-, (4bS,8aS,14bR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 630.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 98.0±3.0 kJ/mol
Flash Point: 335.1±31.5 °C
Index of Refraction: 1.767
Molar Refractivity: 118.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 1.56
ACD/KOC (pH 5.5): 11.39
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 74.85
ACD/KOC (pH 7.4): 545.22
Polar Surface Area: 69 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 286.1±5.0 cm3

Click to predict properties on the Chemicalize site


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