ChemSpider 2D Image | 1,2,3,4-tetrahydromanzamine B | C36H50N4O

1,2,3,4-tetrahydromanzamine B

  • Molecular FormulaC36H50N4O
  • Average mass554.808 Da
  • Monoisotopic mass554.398438 Da
  • ChemSpider ID8920656

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-[(1S)-2,3,4,9-Tetrahydro-1H-β-carbolin-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,21-dien [German] [ACD/IUPAC Name]
(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-[(1S)-2,3,4,9-Tetrahydro-1H-β-carbolin-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,21-diene [ACD/IUPAC Name]
(1R,2R,8Z,12R,13S,21Z,26S,27R)-27-[(1S)-2,3,4,9-Tétrahydro-1H-β-carbolin-1-yl]-25-oxa-3,16-diazapentacyclo[11.11.3.112,16.01,26.02,12]octacosa-8,21-diène [French] [ACD/IUPAC Name]
1,2,3,4-tetrahydromanzamine B
10H,12H-15a,11-[3]Octenoazacycloundecino[2,3-i]oxireno[g]isoquinoline, 1,2,3,4,5,8,9,13,13a,14,14a,15b-dodecahydro-14-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-1-yl]-, (6Z,9aR,13aS,14R,14aS,15aR, 15bR,18Z)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 727.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.2±3.0 kJ/mol
Flash Point: 393.7±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 168.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 1.83
Polar Surface Area: 56 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 462.6±5.0 cm3

Click to predict properties on the Chemicalize site


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