ChemSpider 2D Image | (2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-[(2,6-diphenyl-4-pyrimidinyl)oxy]-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclot etradecine-12a(1H)-carboxamide | C37H41N5O6S

(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-[(2,6-diphenyl-4-pyrimidinyl)oxy]-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclot etradecine-12a(1H)-carboxamide

  • Molecular FormulaC37H41N5O6S
  • Average mass683.816 Da
  • Monoisotopic mass683.277771 Da
  • ChemSpider ID34547912

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-[(2,6-diphenyl-4-pyrimidinyl)oxy]-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclot etradecin-12a(1H)-carboxamid [German] [ACD/IUPAC Name]
(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-[(2,6-diphenyl-4-pyrimidinyl)oxy]-5-methyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclot etradecine-12a(1H)-carboxamide [ACD/IUPAC Name]
(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2-[(2,6-diphényl-4-pyrimidinyl)oxy]-5-méthyl-4,14-dioxo-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tétradécahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclot étradécine-12a(1H)-carboxamide [French] [ACD/IUPAC Name]
Cyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1H)-carboxamide, N-(cyclopropylsulfonyl)-2-[(2,6-diphenyl-4-pyrimidinyl)oxy]-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-5-methyl-4,14-d ioxo-, (2R,3aR,10Z,11aS,12aR,14aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.665
Molar Refractivity: 182.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 12.89
ACD/KOC (pH 5.5): 117.75
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 11.63
Polar Surface Area: 156 Å2
Polarizability: 72.4±0.5 10-24cm3
Surface Tension: 72.3±5.0 dyne/cm
Molar Volume: 491.9±5.0 cm3

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