Found 29 results

Search term: MF = 'C_{37}H_{49}NO_{10}'
ChemSpider 2D Image | (3S,4R,6S,6aS,12R,12bS)-4-[(Butyryloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl dibutanoate | C37H49NO10

(3S,4R,6S,6aS,12R,12bS)-4-[(Butyryloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl dibutanoate

  • Molecular FormulaC37H49NO10
  • Average mass667.786 Da
  • Monoisotopic mass667.335632 Da
  • ChemSpider ID9889185

  • defined stereocentres - 6 of 8 defined stereocentres

More details:

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

(3S,4R,6S,6aS,12R,12bS)-4-[(Butyryloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromen-3,6-diyl-dibutanoat [German] [ACD/IUPAC Name]
(3S,4R,6S,6aS,12R,12bS)-4-[(Butyryloxy)methyl]-12-hydroxy-4,6a,12b-trimethyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-2H,11H-benzo[f]pyrano[4,3-b]chromene-3,6-diyl dibutanoate [ACD/IUPAC Name]
Butanoic acid, (3S,4R,6S,6aS,12R,12bS)-1,3,4,4a,5,6,6a,12,12a,12b-decahydro-12-hydroxy-4,6a,12b-trimethyl-11-oxo-4-[(1-oxobutoxy)methyl]-9-(3-pyridinyl)-2H,11H-naphtho[2,1-b]pyrano[3,4-e]pyran-3,6-diy l ester [ACD/Index Name]
Dibutanoate de (3S,4R,6S,6aS,12R,12bS)-4-[(butyryloxy)méthyl]-12-hydroxy-4,6a,12b-triméthyl-11-oxo-9-(3-pyridinyl)-1,3,4,4a,5,6,6a,12,12a,12b-décahydro-2H,11H-benzo[f]pyrano[4,3-b]chromène-3,6-diyle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 740.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.4±3.0 kJ/mol
Flash Point: 401.9±32.9 °C
Index of Refraction: 1.569
Molar Refractivity: 174.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.80
ACD/BCF (pH 5.5): 14136.24
ACD/KOC (pH 5.5): 30158.17
ACD/LogD (pH 7.4): 5.91
ACD/BCF (pH 7.4): 18395.63
ACD/KOC (pH 7.4): 39245.13
Polar Surface Area: 148 Å2
Polarizability: 69.1±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 531.9±5.0 cm3

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