ChemSpider 2D Image | (3S,5S)-1-Benzyl-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}-3-hydroxy-3-methyl-2-pyrrolidinone (non-pre ferred name) | C34H47NO4

(3S,5S)-1-Benzyl-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}-3-hydroxy-3-methyl-2-pyrrolidinone (non-pre ferred name)

  • Molecular FormulaC34H47NO4
  • Average mass533.741 Da
  • Monoisotopic mass533.350525 Da
  • ChemSpider ID8612555

  • 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)-1-Benzyl-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}-3-hydroxy-3-methyl-2-pyrrolidinon (non-preferr ed name) [German] [ACD/IUPAC Name]
(3S,5S)-1-Benzyl-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}-3-hydroxy-3-methyl-2-pyrrolidinone (non-pre ferred name) [ACD/IUPAC Name]
(3S,5S)-1-Benzyl-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}-3-hydroxy-3-méthyl-2-pyrrolidinone (non-pre ferred name) [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]-3-hydroxy-3-methyl-1-(phenylmethyl)-, (3S,5 S)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449990/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 723.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 110.9±3.0 kJ/mol
Flash Point: 391.5±32.9 °C
Index of Refraction: 1.606
Molar Refractivity: 155.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.52
ACD/LogD (pH 5.5): 5.16
ACD/BCF (pH 5.5): 4932.73
ACD/KOC (pH 5.5): 15314.55
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4932.72
ACD/KOC (pH 7.4): 15314.54
Polar Surface Area: 81 Å2
Polarizability: 61.7±0.5 10-24cm3
Surface Tension: 54.1±5.0 dyne/cm
Molar Volume: 451.2±5.0 cm3

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