ChemSpider 2D Image | 1-[(1S,2S,4aR,8aS)-2-Isopropyl-4a-methyl-8-methylenedecahydro-1-naphthalenyl]-3-[(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-4-yl]urea | C31H52N2O

1-[(1S,2S,4aR,8aS)-2-Isopropyl-4a-methyl-8-methylenedecahydro-1-naphthalenyl]-3-[(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-4-yl]urea

  • Molecular FormulaC31H52N2O
  • Average mass468.757 Da
  • Monoisotopic mass468.407959 Da
  • ChemSpider ID23314709

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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1-[(1S,2S,4aR,8aS)-2-Isopropyl-4a-methyl-8-methylendecahydro-1-naphthalinyl]-3-[(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-4-yl]harnstoff [German] [ACD/IUPAC Name]
1-[(1S,2S,4aR,8aS)-2-Isopropyl-4a-méthyl-8-méthylènedécahydro-1-naphtalényl]-3-[(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tétraméthyldécahydro-1H-cyclopropa[e]azulén-4-yl]urée [French] [ACD/IUPAC Name]
1-[(1S,2S,4aR,8aS)-2-Isopropyl-4a-methyl-8-methylenedecahydro-1-naphthalenyl]-3-[(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-4-yl]urea [ACD/IUPAC Name]
1-[(1S,2S,4aR,8aS)-4a-methyl-8-methylidene-2-(propan-2-yl)decahydronaphthalen-1-yl]-3-[(1aR,4R,4aR,7R,7aS,7bS)-1,1,4,7-tetramethyldecahydro-1H-cyclopropa[e]azulen-4-yl]urea
Urea, N-[(1S,2S,4aR,8aS)-decahydro-4a-methyl-8-methylene-2-(1-methylethyl)-1-naphthalenyl]-N'-[(1aR,4R,4aR,7R,7aS,7bS)-decahydro-1,1,4,7-tetramethyl-1H-cycloprop[e]azulen-4-yl]- [ACD/Index Name]
halichonadin E
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL427897/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 576.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 122.5±21.9 °C
Index of Refraction: 1.537
Molar Refractivity: 142.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 10.17
ACD/LogD (pH 5.5): 9.66
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 4309790.50
ACD/LogD (pH 7.4): 9.66
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 4309776.50
Polar Surface Area: 41 Å2
Polarizability: 56.4±0.5 10-24cm3
Surface Tension: 39.6±5.0 dyne/cm
Molar Volume: 455.2±5.0 cm3

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