ChemSpider 2D Image | Methyl (4R)-4-[(5''R,7''R,10''S,12''S,13''R,17''R)-7'',12''-diacetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoate | C35H54O10

Methyl (4R)-4-[(5''R,7''R,10''S,12''S,13''R,17''R)-7'',12''-diacetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoate

  • Molecular FormulaC35H54O10
  • Average mass634.797 Da
  • Monoisotopic mass634.371704 Da
  • ChemSpider ID357961

  • defined stereocentres - 6 of 10 defined stereocentres

More details:

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

Dispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-[3H]cyclopenta[a]phenanthrene]-17''-butanoic acid, 7'',12''-bis(acetyloxy)hexadecahydro-γ,10'',13''-trimethyl-, methyl ester, (γR,5''R,7''R,1 0''S,12''S,13''R,17''R)- [ACD/Index Name]
Methyl (4R)-4-[(5''R,7''R,10''S,12''S,13''R,17''R)-7'',12''-diacetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoate [ACD/IUPAC Name]
Methyl-7α,12α-Diacetoxy-5β-cholan-24-oate-3 -spiro-6'-(1',2',4',5'-tetraoxacyclohexane)-3'-spirocyclohexane

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

NCI60_041188 [DBID]
NSC720290 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 635.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 259.1±31.5 °C
Index of Refraction: 1.538
Molar Refractivity: 164.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.67
ACD/LogD (pH 5.5): 6.60
ACD/BCF (pH 5.5): 60851.43
ACD/KOC (pH 5.5): 92504.36
ACD/LogD (pH 7.4): 6.60
ACD/BCF (pH 7.4): 60851.43
ACD/KOC (pH 7.4): 92504.36
Polar Surface Area: 116 Å2
Polarizability: 65.1±0.5 10-24cm3
Surface Tension: 47.8±5.0 dyne/cm
Molar Volume: 525.5±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement