ChemSpider 2D Image | (2R,6S,12Z,13aS,14aR,16aS)-14a-[(Cyclopropylsulfonyl)carbamoyl]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1, 2-a][1,4]diazacyclopentadecin-2-yl 4-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate | C37H51N5O9S

(2R,6S,12Z,13aS,14aR,16aS)-14a-[(Cyclopropylsulfonyl)carbamoyl]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1, 2-a][1,4]diazacyclopentadecin-2-yl 4-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC37H51N5O9S
  • Average mass741.894 Da
  • Monoisotopic mass741.340759 Da
  • ChemSpider ID31138307

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(2R,6S,12Z,13aS,14aR,16aS)-14a-[(Cyclopropylsulfonyl)carbamoyl]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1, 2-a][1,4]diazacyclopentadecin-2-yl 4-methyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
(2R,6S,12Z,13aS,14aR,16aS)-14a-[(Cyclopropylsulfonyl)carbamoyl]-6-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1, 2-a][1,4]diazacyclopentadecin-2-yl-4-methyl-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-4-methyl-, (2R,6S,12Z,13aS,14aR,16aS)-14a-[[(cyclopropylsulfonyl)amino]carbonyl]-6-[[(1,1-dimethylethoxy)carbonyl]amino]-1,2,3,5,6,7,8,9,10,11,13a,14,14a ,15,16,16a-hexadecahydro-5,16-dioxocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl ester [ACD/Index Name]
4-Méthyl-3,4-dihydro-2(1H)-isoquinoléinecarboxylate de (2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-6-({[(2-méthyl-2-propanyl)oxy]carbonyl}amino)-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13 a,14,14a,15,16,16a-hexadécahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadécin-2-yle [French] [ACD/IUPAC 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: 1.619
Molar Refractivity: 191.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 5.33
ACD/KOC (pH 5.5): 61.80
ACD/LogD (pH 7.4): 0.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.32
Polar Surface Area: 189 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 64.7±5.0 dyne/cm
Molar Volume: 546.0±5.0 cm3

Click to predict properties on the Chemicalize site


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