ChemSpider 2D Image | (1S,4R,5S,8S,9S,12R,13R,20S,23S)-8,23-Dimethyl-13-(4-methylpentyl)-15,17,19-trioxa-16,18-dithiapentacyclo[18.3.1.0~4,9~.0~5,23~.0~8,12~]tetracosane 16,16,18,18-tetraoxide | C27H46O7S2

(1S,4R,5S,8S,9S,12R,13R,20S,23S)-8,23-Dimethyl-13-(4-methylpentyl)-15,17,19-trioxa-16,18-dithiapentacyclo[18.3.1.04,9.05,23.08,12]tetracosane 16,16,18,18-tetraoxide

  • Molecular FormulaC27H46O7S2
  • Average mass546.780 Da
  • Monoisotopic mass546.268494 Da
  • ChemSpider ID67175811

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,4R,5S,8S,9S,12R,13R,20S,23S)-8,23-Dimethyl-13-(4-methylpentyl)-15,17,19-trioxa-16,18-dithiapentacyclo[18.3.1.04,9.05,23.08,12]tetracosan-16,16,18,18-tetraoxid [German] [ACD/IUPAC Name]
(1S,4R,5S,8S,9S,12R,13R,20S,23S)-8,23-Dimethyl-13-(4-methylpentyl)-15,17,19-trioxa-16,18-dithiapentacyclo[18.3.1.04,9.05,23.08,12]tetracosane 16,16,18,18-tetraoxide [ACD/IUPAC Name]
16,16,18,18-Tétraoxyde de (1S,4R,5S,8S,9S,12R,13R,20S,23S)-8,23-diméthyl-13-(4-méthylpentyl)-15,17,19-trioxa-16,18-dithiapentacyclo[18.3.1.04,9.05,23.08,12]tétracosane [French] [ACD/IUPAC Name]
3,17-(Epoxythiooxythiooxyethano)-1H-cyclopenta[a]phenanthrene, hexadecahydro-10,13-dimethyl-18-(4-methylpentyl)-, 21,21,23,23-tetraoxide, (3S,5S,8R,9S,10S,13S,14S,17R,18R)- [ACD/Index Name]
(20r)-5??-cholestane-3??,21-diyl disulfate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 596.6±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 314.6±25.4 °C
Index of Refraction: 1.506
Molar Refractivity: 139.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 8.46
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 137120.72
ACD/KOC (pH 5.5): 165468.81
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 137120.72
ACD/KOC (pH 7.4): 165468.81
Polar Surface Area: 113 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 39.9±3.0 dyne/cm
Molar Volume: 469.6±3.0 cm3

Click to predict properties on the Chemicalize site


Advertisement