ChemSpider 2D Image | (2R,6S,12Z,13aR,14aR,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-2-({2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxy-4-quinolinyl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyc lopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid | C40H50N6O8S

(2R,6S,12Z,13aR,14aR,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-2-({2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxy-4-quinolinyl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyc lopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid

  • Molecular FormulaC40H50N6O8S
  • Average mass774.925 Da
  • Monoisotopic mass774.341064 Da
  • ChemSpider ID25027946

  • 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,14aR,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-2-({2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxy-4-chinolinyl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyc lopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-14a(5H)-carbonsäure [German] [ACD/IUPAC Name]
(2R,6S,12Z,13aR,14aR,16aS)-6-{[(Cyclopentyloxy)carbonyl]amino}-2-({2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-methoxy-4-quinolinyl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyc lopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid [ACD/IUPAC Name]
Acide (2R,6S,12Z,13aR,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-2-({2-[2-(isopropylamino)-1,3-thiazol-4-yl]-7-méthoxy-4-quinoléinyl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tétradécah ydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadécine-14a(5H)-carboxylique [French] [ACD/IUPAC Name]
Cyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid, 6-[[(cyclopentyloxy)carbonyl]amino]-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydro-2-[[7-methoxy-2-[2-[(1-methylethy l)amino]-4-thiazolyl]-4-quinolinyl]oxy]-5,16-dioxo-, (2R,6S,12Z,13aR,14aR,16aS)- [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: 1.652
Molar Refractivity: 206.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 4.03
ACD/LogD (pH 5.5): 1.86
ACD/BCF (pH 5.5): 4.62
ACD/KOC (pH 5.5): 25.18
ACD/LogD (pH 7.4): 0.45
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 210 Å2
Polarizability: 81.7±0.5 10-24cm3
Surface Tension: 71.6±5.0 dyne/cm
Molar Volume: 563.3±5.0 cm3

Click to predict properties on the Chemicalize site


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