ChemSpider 2D Image | (2R,6S,12Z,13aR,14aS,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(isopropylsulfonyl)carbamoyl]-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]dia zacyclopentadecin-2-yl 3,4-dihydro-2(1H)-isoquinolinecarboxylate | C37H51N5O9S

(2R,6S,12Z,13aR,14aS,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(isopropylsulfonyl)carbamoyl]-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]dia zacyclopentadecin-2-yl 3,4-dihydro-2(1H)-isoquinolinecarboxylate

  • Molecular FormulaC37H51N5O9S
  • Average mass741.894 Da
  • Monoisotopic mass741.340759 Da
  • ChemSpider ID17227883

  • 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,13aR,14aS,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(isopropylsulfonyl)carbamoyl]-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]dia zacyclopentadecin-2-yl 3,4-dihydro-2(1H)-isoquinolinecarboxylate [ACD/IUPAC Name]
(2R,6S,12Z,13aR,14aS,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-14a-[(isopropylsulfonyl)carbamoyl]-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]dia zacyclopentadecin-2-yl-3,4-dihydro-2(1H)-isochinolincarboxylat [German] [ACD/IUPAC Name]
2(1H)-Isoquinolinecarboxylic acid, 3,4-dihydro-, (2R,6S,12Z,13aR,14aS,16aS)-6-[[(cyclopentyloxy)carbonyl]amino]-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydro-14a-[[[(1-methylethyl)sulfonyl] amino]carbonyl]-5,16-dioxocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-2-yl ester [ACD/Index Name]
3,4-Dihydro-2(1H)-isoquinoléinecarboxylate de (2R,6S,12Z,13aR,14aS,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-14a-[(isopropylsulfonyl)carbamoyl]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-he xadécahydrocyclopropa[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: 2.35
ACD/LogD (pH 5.5): 1.68
ACD/BCF (pH 5.5): 6.55
ACD/KOC (pH 5.5): 71.54
ACD/LogD (pH 7.4): 0.69
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.36
Polar Surface Area: 189 Å2
Polarizability: 75.9±0.5 10-24cm3
Surface Tension: 65.5±5.0 dyne/cm
Molar Volume: 545.6±5.0 cm3

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