ChemSpider 2D Image | 3a,11a-Dihydroxy-13a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,4'H-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazolidin]-4'-one | C31H43NO9S

3a,11a-Dihydroxy-13a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,4'H-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazolidin]-4'-one

  • Molecular FormulaC31H43NO9S
  • Average mass605.739 Da
  • Monoisotopic mass605.265869 Da
  • ChemSpider ID24618970

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

3a,11a-Dihydroxy-13a-(hydroxymethyl)-9,15a-dimethyl-1-(5-oxo-2,5-dihydro-3-furanyl)icosahydro-1H,4'H-spiro[cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxine-11,2'-[1,3]thiazolidin]-4'-one [ACD/IUPAC Name]
Spiro[1H,11H-cyclopenta[7,8]phenanthro[2,3-b]pyrano[3,2-e][1,4]dioxin-11,2'-thiazolidin]-4'-one, 1-(2,5-dihydro-5-oxo-3-furanyl)eicosahydro-3a,11a-dihydroxy-13a-(hydroxymethyl)-9,15a-dimethyl- [ACD/Index Name]
UNBS-1450

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

Density: 1.5±0.1 g/cm3
Boiling Point: 863.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 142.5±6.0 kJ/mol
Flash Point: 475.7±34.3 °C
Index of Refraction: 1.654
Molar Refractivity: 152.3±0.4 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 31.70
ACD/KOC (pH 5.5): 413.15
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.70
ACD/KOC (pH 7.4): 413.08
Polar Surface Area: 169 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 415.5±5.0 cm3

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