ChemSpider 2D Image | (7R,8R,9S,13S,14S,17R)-10,13-Dimethyl-7-(methylsulfanyl)(2,2,4,4',4',6,6-~2~H_7_)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione | C23H25D7O3S

(7R,8R,9S,13S,14S,17R)-10,13-Dimethyl-7-(methylsulfanyl)(2,2,4,4',4',6,6-2H7)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione

  • Molecular FormulaC23H25D7O3S
  • Average mass395.607 Da
  • Monoisotopic mass395.251160 Da
  • ChemSpider ID58784982

  • defined stereocentres - 6 of 7 defined stereocentres

    Non-standard isotope - Non-standard isotope

More details:

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

(7R,8R,9S,13S,14S,17R)-10,13-Dimethyl-7-(methylsulfanyl)(2,2,4,4',4',6,6-2H7)-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione [ACD/IUPAC Name]
Spiro[17H-cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(2H)-dione-2,2,4,4',4',6-d6, 1,3',4',6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-6-d-10,13-dimethyl-7-(methylthio)-, (7R,8R,9S,13S,14S,17R)- [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: 572.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 288.9±18.1 °C
Index of Refraction: 1.583
Molar Refractivity: 107.9±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.25
ACD/LogD (pH 5.5): 3.03
ACD/BCF (pH 5.5): 117.20
ACD/KOC (pH 5.5): 1053.31
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 117.20
ACD/KOC (pH 7.4): 1053.31
Polar Surface Area: 69 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 322.8±5.0 cm3

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