ChemSpider 2D Image | (1S,2R,4R,8Z,10R,12R,13R,21Z)-26-(9H-beta-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.1~1,4~.1~12,16~.0~2,12~.0~3,10~]octacosa-8,21,25-triene | C36H42N4O

(1S,2R,4R,8Z,10R,12R,13R,21Z)-26-(9H-β-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene

  • Molecular FormulaC36H42N4O
  • Average mass546.745 Da
  • Monoisotopic mass546.335876 Da
  • ChemSpider ID9447790

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,2R,4R,8Z,10R,12R,13R,21Z)-26-(9H-β-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-trien [German] [ACD/IUPAC Name]
(1S,2R,4R,8Z,10R,12R,13R,21Z)-26-(9H-β-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triene [ACD/IUPAC Name]
(1S,2R,4R,8Z,10R,12R,13R,21Z)-26-(9H-β-Carbolin-1-yl)-28-oxa-3,16-diazahexacyclo[11.11.2.11,4.112,16.02,12.03,10]octacosa-8,21,25-triène [French] [ACD/IUPAC Name]
3H,13bH-6a,2-[3]Octeno-1H-7-oxa-2,13c-diazacycloocta[3,4]pentaleno[1,6-ja]naphthalene, 4,4a,7a,8,9,10,12a,13-octahydro-5-(9H-pyrido[3,4-b]indol-1-yl)-, (4aR,6aS,7aR,11Z,12aR,13aR,13bR,16Z)- [ACD/Index Name]
12,28-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: 1.712
Molar Refractivity: 166.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 8.41
ACD/LogD (pH 5.5): 3.60
ACD/BCF (pH 5.5): 34.40
ACD/KOC (pH 5.5): 30.86
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 2968.37
ACD/KOC (pH 7.4): 2663.24
Polar Surface Area: 44 Å2
Polarizability: 65.8±0.5 10-24cm3
Surface Tension: 66.5±5.0 dyne/cm
Molar Volume: 424.2±5.0 cm3

Click to predict properties on the Chemicalize site


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