ChemSpider 2D Image | (3R,4S,5S,6R,7R,9R,10S,11S,12R,14R)-14-Ethyl-7,10,12-trihydroxy-3,5,7,9,11,13,13-heptamethyl-2-oxo-6-(2-propyn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate (non-preferred name) | C32H57N5O9

(3R,4S,5S,6R,7R,9R,10S,11S,12R,14R)-14-Ethyl-7,10,12-trihydroxy-3,5,7,9,11,13,13-heptamethyl-2-oxo-6-(2-propyn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate (non-preferred name)

  • Molecular FormulaC32H57N5O9
  • Average mass655.823 Da
  • Monoisotopic mass655.415649 Da
  • ChemSpider ID59008101

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3R,4S,5S,6R,7R,9R,10S,11S,12R,14R)-14-Ethyl-7,10,12-trihydroxy-3,5,7,9,11,13,13-heptamethyl-2-oxo-6-(2-propin-1-yloxy)oxacyclotetradecan-4-yl-{3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamat ( non-preferred name) [German] [ACD/IUPAC Name]
(3R,4S,5S,6R,7R,9R,10S,11S,12R,14R)-14-Ethyl-7,10,12-trihydroxy-3,5,7,9,11,13,13-heptamethyl-2-oxo-6-(2-propyn-1-yloxy)oxacyclotetradecan-4-yl {3-[N'-(methylcarbamoyl)carbamimidamido]propyl}carbamate (non-preferred name) [ACD/IUPAC Name]
{3-[N'-(Méthylcarbamoyl)carbamimidamido]propyl}carbamate de (3R,4S,5S,6R,7R,9R,10S,11S,12R,14R)-14-éthyl-7,10,12-trihydroxy-3,5,7,9,11,13,13-heptaméthyl-2-oxo-6-(2-propyn-1-yloxy)oxacyclotétradécan-4- yle (non-preferred name) [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.544
Molar Refractivity: 170.1±0.5 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.73
ACD/LogD (pH 5.5): -0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.67
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 14.57
Polar Surface Area: 212 Å2
Polarizability: 67.4±0.5 10-24cm3
Surface Tension: 41.5±7.0 dyne/cm
Molar Volume: 538.8±7.0 cm3

Click to predict properties on the Chemicalize site


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