ChemSpider 2D Image | (1S,3S,9Z,13R,14R,22Z,29R)-27-(9H-beta-Carbolin-1-yl)-3-methyl-2-oxa-4,17-diazapentacyclo[12.11.2.1~1,4~.1~13,17~.0~13,29~]nonacosa-9,22,26-triene | C38H48N4O

(1S,3S,9Z,13R,14R,22Z,29R)-27-(9H-β-Carbolin-1-yl)-3-methyl-2-oxa-4,17-diazapentacyclo[12.11.2.11,4.113,17.013,29]nonacosa-9,22,26-triene

  • Molecular FormulaC38H48N4O
  • Average mass576.814 Da
  • Monoisotopic mass576.382813 Da
  • ChemSpider ID34981650

  • 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,3S,9Z,13R,14R,22Z,29R)-27-(9H-β-Carbolin-1-yl)-3-methyl-2-oxa-4,17-diazapentacyclo[12.11.2.11,4.113,17.013,29]nonacosa-9,22,26-trien [German] [ACD/IUPAC Name]
(1S,3S,9Z,13R,14R,22Z,29R)-27-(9H-β-Carbolin-1-yl)-3-methyl-2-oxa-4,17-diazapentacyclo[12.11.2.11,4.113,17.013,29]nonacosa-9,22,26-triene [ACD/IUPAC Name]
(1S,3S,9Z,13R,14R,22Z,29R)-27-(9H-β-Carbolin-1-yl)-3-méthyl-2-oxa-4,17-diazapentacyclo[12.11.2.11,4.113,17.013,29]nonacosa-9,22,26-triène [French] [ACD/IUPAC Name]
3H,17bH-6a,2-[3]Octeno-1H,8H-oxazolo[5,4,3-no]pyrido[3,4-j][1]benzazacycloundecine, 4,4a,10,11,12,13,16,17-octahydro-8-methyl-5-(9H-pyrido[3,4-b]indol-1-yl)-, (4aR,6aS,8S,14Z,17aR,17bR,20Z)- [ACD/Index Name]
acanthomanzamine E

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

Density: 1.2±0.1 g/cm3
Boiling Point: 757.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.3±3.0 kJ/mol
Flash Point: 411.7±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 177.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 9.72
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 170.98
ACD/KOC (pH 5.5): 96.29
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 12735.83
ACD/KOC (pH 7.4): 7172.06
Polar Surface Area: 44 Å2
Polarizability: 70.3±0.5 10-24cm3
Surface Tension: 60.5±5.0 dyne/cm
Molar Volume: 474.5±5.0 cm3

Click to predict properties on the Chemicalize site


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