ChemSpider 2D Image | (1R,2R,4S,12R,13S,16Z)-25-(9H-beta-Carbolin-1-yl)-13-hydroxy-11,22-diazapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-16,25-dien-7-one | C36H44N4O2

(1R,2R,4S,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one

  • Molecular FormulaC36H44N4O2
  • Average mass564.760 Da
  • Monoisotopic mass564.346436 Da
  • ChemSpider ID23339586

  • 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

(1R,2R,4S,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-on [German] [ACD/IUPAC Name]
(1R,2R,4S,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one [ACD/IUPAC Name]
(1R,2R,4S,12R,13S,16Z)-25-(9H-β-Carbolin-1-yl)-13-hydroxy-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dién-7-one [French] [ACD/IUPAC Name]
3H-7,2-[3]Octeno-1H-azocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-12(9H)-one, 4,4a,7,7a,10,11,13,14,14a,15-decahydro-7-hydroxy-5-(9H-pyrido[3,4-b]indol-1-yl)-, (4aR,7S,7aR,14aS,15aR,18Z)- [ACD/Index Name]
(1R,2R,4S,12R,13S,16Z)-13-hydroxy-25-{9H-pyrido[3,4-b]indol-1-yl}-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one
(4aR,7S,7aR,14aS,15aR,18Z)-5-(9H-β-carbolin-1-yl)-7-hydroxy-4,4a,7,7a,10,11,13,14,14a,15-decahydro-3H-7,2-oct[3]enoazocino[1',2':1,5]pyrrolo[2,3-i]isoquinolin-12(1H,9H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL451175/
Manzamine E

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

Density: 1.3±0.1 g/cm3
Boiling Point: 785.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.9±3.0 kJ/mol
Flash Point: 429.0±32.9 °C
Index of Refraction: 1.696
Molar Refractivity: 168.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 6.50
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 3.09
ACD/LogD (pH 7.4): 3.96
ACD/BCF (pH 7.4): 188.95
ACD/KOC (pH 7.4): 372.63
Polar Surface Area: 72 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 437.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement