Found 24 results

Search term: MF = 'C_{36}H_{51}NO_{6}'
ChemSpider 2D Image | (3S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-1-(3,5-dimethoxybenzyl)-3-hydroxy-3-methyl-2-pyrroli dinone | C36H51NO6

(3S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-1-(3,5-dimethoxybenzyl)-3-hydroxy-3-methyl-2-pyrroli dinone

  • Molecular FormulaC36H51NO6
  • Average mass593.793 Da
  • Monoisotopic mass593.371643 Da
  • ChemSpider ID24695598

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylencyclohexyliden]ethyliden}-7a-methyloctahydro-1H-inden-1-yl]propyl}-1-(3,5-dimethoxybenzyl)-3-hydroxy-3-methyl-2-pyrrolidin on [German] [ACD/IUPAC Name]
(3S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-methylenecyclohexylidene]ethylidene}-7a-methyloctahydro-1H-inden-1-yl]propyl}-1-(3,5-dimethoxybenzyl)-3-hydroxy-3-methyl-2-pyrroli dinone [ACD/IUPAC Name]
(3S,5S)-5-{(2R)-2-[(1R,3aS,4E,7aR)-4-{(2Z)-2-[(3S,5R)-3,5-Dihydroxy-2-méthylènecyclohexylidène]éthylidène}-7a-méthyloctahydro-1H-indén-1-yl]propyl}-1-(3,5-diméthoxybenzyl)-3-hydroxy-3-méthyl-2-pyrroli dinone [French] [ACD/IUPAC Name]
2-Pyrrolidinone, 5-[(2R)-2-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylenecyclohexylidene]ethylidene]octahydro-7a-methyl-1H-inden-1-yl]propyl]-1-[(3,5-dimethoxyphenyl)methyl]-3-hydroxy-3 -methyl-, (3S,5S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL472857/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 771.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 117.8±3.0 kJ/mol
Flash Point: 420.1±32.9 °C
Index of Refraction: 1.597
Molar Refractivity: 168.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 5.18
ACD/BCF (pH 5.5): 5058.39
ACD/KOC (pH 5.5): 15592.83
ACD/LogD (pH 7.4): 5.18
ACD/BCF (pH 7.4): 5058.38
ACD/KOC (pH 7.4): 15592.81
Polar Surface Area: 99 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 54.2±5.0 dyne/cm
Molar Volume: 494.3±5.0 cm3

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