ChemSpider 2D Image | chlorotonil C | C24H31ClO4

chlorotonil C

  • Molecular FormulaC24H31ClO4
  • Average mass418.953 Da
  • Monoisotopic mass418.191101 Da
  • ChemSpider ID58825911
  • 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

(2E,7S,8E,10Z,12R,12aS,14aS,18R,18aR,18bR)-2-Chlor-3-hydroxy-7,12,18-trimethyl-7,12,12a,14a,15,16,17,18,18a,18b-decahydro-1H-naphtho[1,2-g]oxacyclotetradecin-1,5(4H)-dion [German] [ACD/IUPAC Name]
(2E,7S,8E,10Z,12R,12aS,14aS,18R,18aR,18bR)-2-Chloro-3-hydroxy-7,12,18-trimethyl-7,12,12a,14a,15,16,17,18,18a,18b-decahydro-1H-naphtho[1,2-g]oxacyclotetradecine-1,5(4H)-dione [ACD/IUPAC Name]
(2E,7S,8E,10Z,12R,12aS,14aS,18R,18aR,18bR)-2-Chloro-3-hydroxy-7,12,18-triméthyl-7,12,12a,14a,15,16,17,18,18a,18b-décahydro-1H-naphto[1,2-g]oxacyclotétradécine-1,5(4H)-dione [French] [ACD/IUPAC Name]
1H-Naphth[1,2-g]oxacyclotetradecin-1,5(4H)-dione, 2-chloro-7,12,12a,14a,15,16,17,18,18a,18b-decahydro-3-hydroxy-7,12,18-trimethyl-, (2E,7S,8E,10Z,12R,12aS,14aS,18R,18aR,18bR)- [ACD/Index Name]
chlorotonil C

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

Density: 1.2±0.1 g/cm3
Boiling Point: 568.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 98.1±6.0 kJ/mol
Flash Point: 297.9±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 1572.61
ACD/KOC (pH 5.5): 3421.01
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 27.13
ACD/KOC (pH 7.4): 59.01
Polar Surface Area: 64 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 351.8±5.0 cm3

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