ChemSpider 2D Image | (1R,2R,12R,13S,16Z)-13-Hydroxy-25-(8-hydroxy-9H-beta-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.1~2,22~.0~2,12~.0~4,11~]heptacosa-16,25-dien-7-one | C36H44N4O3

(1R,2R,12R,13S,16Z)-13-Hydroxy-25-(8-hydroxy-9H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one

  • Molecular FormulaC36H44N4O3
  • Average mass580.760 Da
  • Monoisotopic mass580.341370 Da
  • ChemSpider ID4976270
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 5 defined stereocentres


More details:






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

(1R,2R,12R,13S,16Z)-13-Hydroxy-25-(8-hydroxy-9H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-on [German] [ACD/IUPAC Name]
(1R,2R,12R,13S,16Z)-13-Hydroxy-25-(8-hydroxy-9H-β-carbolin-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-7-one [ACD/IUPAC Name]
(1R,2R,12R,13S,16Z)-13-Hydroxy-25-(8-hydroxy-9H-β-carbolin-1-yl)-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-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-, (4aR,7S,7aR,15aR,18Z)- [ACD/Index Name]
(+)-Manzamine F
(4AR,7S,7aR,15aR)-7-hydroxy-5-(8-hydroxy-9H-β-carbolin-1-yl)-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(9H)-one
Manzamine F

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

AIDS022836 [DBID]
AIDS-022836 [DBID]
AIDS335942 [DBID]
AIDS-335942 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 823.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.4±3.0 kJ/mol
Flash Point: 451.6±34.3 °C
Index of Refraction: 1.711
Molar Refractivity: 169.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 78.98
ACD/KOC (pH 7.4): 226.20
Polar Surface Area: 93 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 74.1±5.0 dyne/cm
Molar Volume: 433.8±5.0 cm3

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