ChemSpider 2D Image | Methyl (4R)-4-[(5''R,7''R,8''R,9''S,10''S,12''S,13''R,14''S,17''R)-7'',12''-diacetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclopentane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''- yl]pentanoate | C34H52O10

Methyl (4R)-4-[(5''R,7''R,8''R,9''S,10''S,12''S,13''R,14''S,17''R)-7'',12''-diacetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclopentane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''- yl]pentanoate

  • Molecular FormulaC34H52O10
  • Average mass620.771 Da
  • Monoisotopic mass620.356018 Da
  • ChemSpider ID9094458

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

Dispiro[cyclopentane-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, 8''R,9''S,10''S,12''S,13''R,14''S,17''R)- [ACD/Index Name]
Methyl (4R)-4-[(5''R,7''R,8''R,9''S,10''S,12''S,13''R,14''S,17''R)-7'',12''-diacetoxy-10'',13''-dimethylhexadecahydrodispiro[cyclopentane-1,3'-[1,2,4,5]tetroxane-6',3''-cyclopenta[a]phenanthren]-17''- yl]pentanoate [ACD/IUPAC 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: 624.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.4±3.0 kJ/mol
Flash Point: 255.5±31.5 °C
Index of Refraction: 1.539
Molar Refractivity: 159.6±0.4 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.10
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28738.91
ACD/KOC (pH 5.5): 54070.18
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28738.91
ACD/KOC (pH 7.4): 54070.18
Polar Surface Area: 116 Å2
Polarizability: 63.3±0.5 10-24cm3
Surface Tension: 48.1±5.0 dyne/cm
Molar Volume: 509.5±5.0 cm3

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