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Search term: UCZFUTKYNGJNNT-QBQNOQGLSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | [(3S,8S,9S,10R,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[6-oxo-6-[[2-oxo-2-[[2-[2-[2-[2-[2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxymethoxy]-1,1-bis[2-[2-[2-[2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxymethoxymethyl]ethyl]amino]ethyl]amino]hexanoyl]amino]acetate | C86H153N3O38

[(3S,8S,9S,10R,13R,14S,17R)-17-(1,5-dimethylhexyl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[[6-oxo-6-[[2-oxo-2-[[2-[2-[2-[2-[2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxymethoxy]-1,1-bis[2-[2-[2-[2-[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyethoxy]ethoxy]ethoxy]ethoxymethoxymethyl]ethyl]amino]ethyl]amino]hexanoyl]amino]acetate

  • Molecular FormulaC86H153N3O38
  • Average mass1837.132 Da
  • Monoisotopic mass1836.013184 Da
  • ChemSpider ID30845010

  • defined stereocentres - 22 of 23 defined stereocentres

More details:

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

α-L-Allopyranoside, 31-(α-L-allopyranosyloxy)-16-[15-(α-L-allopyranosyloxy)-2,4,7,10,13-pentaoxapentadec-1-yl]-16-[[2-[[6-[[2-[(3β)-cholest-5-en-3-yloxy]-2-oxoethyl]amino]-1,6-dioxohexy l]amino]acetyl]amino]-3,6,9,12,14,18,20,23,26,29-decaoxahentriacont-1-yl [ACD/Index 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: 1508.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 261.3±6.0 kJ/mol
Flash Point: 866.3±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 453.4±0.4 cm3
#H bond acceptors: 41
#H bond donors: 15
#Freely Rotating Bonds: 71
#Rule of 5 Violations: 3
ACD/LogP: 0.47
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.43
ACD/LogD (pH 7.4): -0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 16.43
Polar Surface Area: 550 Å2
Polarizability: 179.7±0.5 10-24cm3
Surface Tension: 65.6±5.0 dyne/cm
Molar Volume: 1389.3±5.0 cm3

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