ChemSpider 2D Image | (1S,2R,8Z,10R,12R,13R,21Z)-26-(9H-beta-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.1~1,10~.1~12,16~.0~2,12~.0~3,10~]octacosa-8,21,25-triene | C36H42N4O

(1S,2R,8Z,10R,12R,13R,21Z)-26-(9H-β-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-8,21,25-triene

  • Molecular FormulaC36H42N4O
  • Average mass546.745 Da
  • Monoisotopic mass546.335876 Da
  • ChemSpider ID29213032

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(1S,2R,8Z,10R,12R,13R,21Z)-26-(9H-β-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-8,21,25-trien [German] [ACD/IUPAC Name]
(1S,2R,8Z,10R,12R,13R,21Z)-26-(9H-β-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-8,21,25-triene [ACD/IUPAC Name]
(1S,2R,8Z,10R,12R,13R,21Z)-26-(9H-β-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,10.112,16.02,12.03,10]octacosa-8,21,25-triène [French] [ACD/IUPAC Name]
12,34-oxamanzamine A

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.714
Molar Refractivity: 166.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 8.56
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 38.14
ACD/KOC (pH 5.5): 33.51
ACD/LogD (pH 7.4): 5.68
ACD/BCF (pH 7.4): 4014.67
ACD/KOC (pH 7.4): 3526.68
Polar Surface Area: 44 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 67.1±5.0 dyne/cm
Molar Volume: 423.4±5.0 cm3

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