ChemSpider 2D Image | Cytotrienin A | C37H48N2O8

Cytotrienin A

  • Molecular FormulaC37H48N2O8
  • Average mass648.786 Da
  • Monoisotopic mass648.341064 Da
  • ChemSpider ID10140092

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

Featured data source
Natural Product Updates

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

(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22,24-Trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl 1-[(1-cyclohexen-1-ylcarbonyl)amino]cyclopropanecarb oxylate [ACD/IUPAC Name]
(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22,24-Trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl-1-[(1-cyclohexen-1-ylcarbonyl)amino]cyclopropancarbo xylat [German] [ACD/IUPAC Name]
1-[(1-Cyclohexén-1-ylcarbonyl)amino]cyclopropanecarboxylate de (5R,6E,8E,10E,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-méthoxy-14,16-diméthyl-3-oxo-2-azabicyclo[18.3.1]tétracosa-1(24),6,8,10,16,20,22-hep taén-13-yle [French] [ACD/IUPAC Name]
Cyclopropanecarboxylic acid, 1-[(1-cyclohexen-1-ylcarbonyl)amino]-, (5R,6E,8E,10E,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,2 2-heptaen-13-yl ester [ACD/Index Name]
Cytotrienin A
(+)-cytotrienin A
(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl 1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropanecar
(5R,6E,8E,10E,13S,14R,15R,16Z)-15,22,24-trihydroxy-5-methoxy-14,16-dimethyl-3-oxo-2-azabicyclo[18.3.1]tetracosa-1(24),6,8,10,16,20,22-heptaen-13-yl 1-[(cyclohex-1-en-1-ylcarbonyl)amino]cyclopropanecarboxylate
[208527-57-5] [RN]
208527-57-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

nchembio856-comp11 [DBID]
  • Miscellaneous

    • Chemical Class:

      A 21-membered macrocyclic lactam which contains three conjugated double bonds as part of the ring system. It acts as an apoptosis inducer in human leukemia HL-60 cells and is isolated from <ital>Stre ptomyces</ital> sp. ChEBI CHEBI:65720
      A 21-membered macrocyclic lactam which contains three conjugated double bonds as part of the ring system. It acts as an apoptosis inducer in human leukemia HL-60 cells and is isolated from Streptomyc es sp. ChEBI CHEBI:65720

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

Density: 1.3±0.1 g/cm3
Boiling Point: 860.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.0±3.0 kJ/mol
Flash Point: 473.9±34.3 °C
Index of Refraction: 1.613
Molar Refractivity: 178.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1110.63
ACD/KOC (pH 5.5): 5267.52
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1108.19
ACD/KOC (pH 7.4): 5255.95
Polar Surface Area: 154 Å2
Polarizability: 70.9±0.5 10-24cm3
Surface Tension: 60.7±5.0 dyne/cm
Molar Volume: 513.8±5.0 cm3

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