ChemSpider 2D Image | Methyl (4S)-4-[(5''R,10''S,12''S,13''R,17''R)-12''-acetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoate | C33H52O8

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

  • Molecular FormulaC33H52O8
  • Average mass576.761 Da
  • Monoisotopic mass576.366211 Da
  • ChemSpider ID358020

  • defined stereocentres - 5 of 9 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, 12''-(acetyloxy)hexadecahydro-γ,10'',13''-trimethyl-, methyl ester, (γS,5''R,10''S,12''S,1 3''R,17''R)- [ACD/Index Name]
Methyl (4S)-4-[(5''R,10''S,12''S,13''R,17''R)-12''-acetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclohexane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''-yl]pentanoate [ACD/IUPAC Name]
Methyl-12α-acetoxy-5βcholan-24-oate-3-spiro-6'-(1',2', 4',5'-tetraoxacyclohexane)-3'-spirocyclohexane
Methyl-12α-acetoxy-5βcholan-24-oate-3-spiro-6'-(1',2',4',5'-tetraoxacyclohexane)-3'-spirocyclohexane

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

NCI60_041237 [DBID]
NSC720386 [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: 597.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.0±3.0 kJ/mol
Flash Point: 245.9±30.2 °C
Index of Refraction: 1.537
Molar Refractivity: 153.2±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 7.82
ACD/LogD (pH 5.5): 7.43
ACD/BCF (pH 5.5): 262699.56
ACD/KOC (pH 5.5): 263526.06
ACD/LogD (pH 7.4): 7.43
ACD/BCF (pH 7.4): 262699.56
ACD/KOC (pH 7.4): 263526.06
Polar Surface Area: 90 Å2
Polarizability: 60.7±0.5 10-24cm3
Surface Tension: 46.3±5.0 dyne/cm
Molar Volume: 490.2±5.0 cm3

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