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Search term: PSLUFJFHTBIXMW (Found by InChIKey (skeleton match))
ChemSpider 2D Image | compound 45 [PMID: 8709105] | C30H42N2O8

compound 45 [PMID: 8709105]

  • Molecular FormulaC30H42N2O8
  • Average mass558.663 Da
  • Monoisotopic mass558.294128 Da
  • ChemSpider ID8920745

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10,10b-Dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-({[2-(2-pyridinyl)ethyl]carbamoyl}oxy)-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl acetate [ACD/IUPAC Name]
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10,10b-Dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-({[2-(2-pyridinyl)ethyl]carbamoyl}oxy)-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl-acetat [German] [ACD/IUPAC Name]
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-({[2-(pyridin-2-yl)ethyl]carbamoyl}oxy)dodecahydro-1H-benzo[f]chromen-5-yl acetate
Acétate de (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10,10b-dihydroxy-3,4a,7,7,10a-pentaméthyl-1-oxo-6-({[2-(2-pyridinyl)éthyl]carbamoyl}oxy)-3-vinyldodécahydro-1H-benzo[f]chromén-5-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(2-pyridinyl)ethyl]-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho[2,1-b]pyran-6-yl ester [ACD/Index Name]
compound 45 [PMID: 8709105]
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-pyridin-2-ylethylcarbamoyloxy)-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-5-yl] acetate
Acetic acid (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-6-(2-pyridin-2-yl-ethylcarbamoyloxy)-3-vinyl-dodecahydro-benzo[f]chromen-5-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL328689/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 674.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.0±3.0 kJ/mol
Flash Point: 361.5±31.5 °C
Index of Refraction: 1.573
Molar Refractivity: 146.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 426.72
ACD/KOC (pH 5.5): 2393.39
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 611.96
ACD/KOC (pH 7.4): 3432.36
Polar Surface Area: 144 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 443.8±5.0 cm3

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