ChemSpider 2D Image | (2R,6S,12E,13aS,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,12E,13aS,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 ID23289927
  • 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,12E,13aS,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,12E,13aS,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]
(2R,6S,12E,13aS,14aR,16aS)-6-{[(cyclopentyloxy)carbonyl]amino}-2-({7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl}oxy)-5,16-dioxo-1,2,3,6,7,8,9,10,11,13a,14,15,16,16a-tetradecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecine-14a(5H)-carboxylic acid
300832-84-2 [RN]
Acide (2R,6S,12E,13aS,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,12E,13aS,14aR,16aS)- [ACD/Index 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-methylethyl)amino]-4-thiazolyl]-4-quinolinyl]oxy]-5,16-dioxo-, (2R,6S,12E,13aS,14aR,16aS)-
(1S,4R,6S,14S,18R)-14-Cyclopentyloxycarbonylamino-18-[2-(2-isopropylamino-thiazol-4-yl)-7-methoxy-quinolin-4-yloxy]-2,15-dioxo-3,16-diaza-tricyclo[14.3.0.0*4,6*]nonadec-7-ene-4-carboxylic acid

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

75C8DU40T0 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.0 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 206.1±0.0 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 3.68
ACD/BCF (pH 5.5): 111.07
ACD/KOC (pH 5.5): 245.24
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 4.28
ACD/KOC (pH 7.4): 9.46
Polar Surface Area: 210 Å2
Polarizability: 81.7±0.0 10-24cm3
Surface Tension: 71.6±0.0 dyne/cm
Molar Volume: 563.3±0.0 cm3

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