ChemSpider 2D Image | Cyclochlorotine | C24H31Cl2N5O7

Cyclochlorotine

  • Molecular FormulaC24H31Cl2N5O7
  • Average mass572.438 Da
  • Monoisotopic mass571.160034 Da
  • ChemSpider ID28426727

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(3S,6S,9R,13S,17R,18S,18aR)-17,18-Dichlor-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyldodecahydropyrrolo[1,2-d][1,4,7,10,13]pentaazacyclohexadecin-1,4,7,11,14(8H)-penton [German] [ACD/IUPAC Name]
(3S,6S,9R,13S,17R,18S,18aR)-17,18-Dichloro-3-ethyl-6,13-bis(hydroxymethyl)-9-phenyldodecahydropyrrolo[1,2-d][1,4,7,10,13]pentaazacyclohexadecine-1,4,7,11,14(8H)-pentone [ACD/IUPAC Name]
(3S,6S,9R,13S,17R,18S,18aR)-17,18-Dichloro-3-éthyl-6,13-bis(hydroxyméthyl)-9-phényldodécahydropyrrolo[1,2-d][1,4,7,10,13]pentaazacyclohexadécine-1,4,7,11,14(8H)-pentone [French] [ACD/IUPAC Name]
Cyclo[(R)-3-phenyl-β-alanyl-L-seryl-(2α,3α,4α)-3,4-dichloro-L-prolyl-L-2-aminobutanoyl-L-seryl]
Cyclochlorotine [Wiki]
Pyrrolo[1,2-d][1,4,7,10,13]pentaazacyclohexadecine-1,4,7,11,14(8H)-pentone, 17,18-dichloro-3-ethyldodecahydro-6,13-bis(hydroxymethyl)-9-phenyl-, (3S,6S,9R,13S,17R,18S,18aR)- [ACD/Index Name]
Yellowed rice toxin
12663-46-6 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1056.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 162.1±3.0 kJ/mol
Flash Point: 593.0±34.3 °C
Index of Refraction: 1.627
Molar Refractivity: 137.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: -3.67
ACD/LogD (pH 5.5): -2.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 177 Å2
Polarizability: 54.6±0.5 10-24cm3
Surface Tension: 71.4±5.0 dyne/cm
Molar Volume: 388.3±5.0 cm3

Click to predict properties on the Chemicalize site


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