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 4,4-dimethyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate | C38H53N5O9S

(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 4,4-dimethyl-3,4-dihydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC38H53N5O9S
  • Average mass755.920 Da
  • Monoisotopic mass755.356384 Da
  • ChemSpider ID31138308

  • 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,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 4,4-dimethyl-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-4,4-dimethyl-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-4,4-dimethyl-, (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]
4,4-Diméthyl-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-1,2,3,5,6,7,8,9,10,1 1,13a,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: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.615
Molar Refractivity: 196.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 11.58
ACD/KOC (pH 5.5): 107.76
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 1.18
ACD/KOC (pH 7.4): 11.02
Polar Surface Area: 189 Å2
Polarizability: 77.8±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 561.8±5.0 cm3

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