ChemSpider 2D Image | (2Z)-6-[(1R,9Z,13S,14R,18R)-19-(9H-beta-Carbolin-1-yl)-13-hydroxy-16-oxo-4,15-diazatetracyclo[11.5.2.1~4,18~.0~14,18~]henicosa-9,19-dien-15-yl]-2-hexenoic acid | C36H42N4O4

(2Z)-6-[(1R,9Z,13S,14R,18R)-19-(9H-β-Carbolin-1-yl)-13-hydroxy-16-oxo-4,15-diazatetracyclo[11.5.2.14,18.014,18]henicosa-9,19-dien-15-yl]-2-hexenoic acid

  • Molecular FormulaC36H42N4O4
  • Average mass594.743 Da
  • Monoisotopic mass594.320618 Da
  • ChemSpider ID32674970

  • 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

(2Z)-6-[(1R,9Z,13S,14R,18R)-19-(9H-β-Carbolin-1-yl)-13-hydroxy-16-oxo-4,15-diazatetracyclo[11.5.2.14,18.014,18]henicosa-9,19-dien-15-yl]-2-hexenoic acid [ACD/IUPAC Name]
(2Z)-6-[(1R,9Z,13S,14R,18R)-19-(9H-β-Carbolin-1-yl)-13-hydroxy-16-oxo-4,15-diazatetracyclo[11.5.2.14,18.014,18]henicosa-9,19-dien-15-yl]-2-hexensäure [German] [ACD/IUPAC Name]
2-Hexenoic acid, 6-[(3aR,7aR,10S,10aR,13Z)-2,3,7,7a,10,10a-hexahydro-10-hydroxy-2-oxo-8-(9H-pyrido[3,4-b]indol-1-yl)-4H-10,5-[3]octenopyrrolo[2,3-i]isoquinolin-1(6H)-yl]-, (2Z)- [ACD/Index Name]
Acide (2Z)-6-[(1R,9Z,13S,14R,18R)-19-(9H-β-carbolin-1-yl)-13-hydroxy-16-oxo-4,15-diazatétracyclo[11.5.2.14,18.014,18]hénicosa-9,19-dién-15-yl]-2-hexénoïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 881.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 134.2±3.0 kJ/mol
Flash Point: 486.8±34.3 °C
Index of Refraction: 1.704
Molar Refractivity: 171.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 3.12
ACD/KOC (pH 5.5): 8.07
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 16.40
ACD/KOC (pH 7.4): 42.37
Polar Surface Area: 110 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 442.5±5.0 cm3

Click to predict properties on the Chemicalize site


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