ChemSpider 2D Image | (4R)-4-[(1S,5''R,6's,7''R,8''R,9''S,10''S,13''R,14''S,17''R)-7''-Acetoxy-2,10'',13''-trimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoi c acid | C33H52O8

(4R)-4-[(1S,5''R,6's,7''R,8''R,9''S,10''S,13''R,14''S,17''R)-7''-Acetoxy-2,10'',13''-trimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoi c acid

  • Molecular FormulaC33H52O8
  • Average mass576.761 Da
  • Monoisotopic mass576.366211 Da
  • ChemSpider ID25054006

  • defined stereocentres - 11 of 12 defined stereocentres

More details:

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

(4R)-4-[(1S,5''R,6's,7''R,8''R,9''S,10''S,13''R,14''S,17''R)-7''-Acetoxy-2,10'',13''-trimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoi c acid [ACD/IUPAC Name]
Dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-[3H]cyclopenta[a]phenanthrene]-17''-butanoic acid, 7''-(acetyloxy)hexadecahydro-γ,2,10'',13''-tetramethyl-, (γR,5''R,7''R,8''R,9''S,10''S,13' 'R,14''S,17''R)- [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: 634.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 102.3±6.0 kJ/mol
Flash Point: 192.4±25.0 °C
Index of Refraction: 1.547
Molar Refractivity: 152.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.85
ACD/LogD (pH 5.5): 6.65
ACD/BCF (pH 5.5): 42610.45
ACD/KOC (pH 5.5): 42083.43
ACD/LogD (pH 7.4): 4.86
ACD/BCF (pH 7.4): 680.80
ACD/KOC (pH 7.4): 672.38
Polar Surface Area: 101 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 48.6±5.0 dyne/cm
Molar Volume: 482.1±5.0 cm3

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