Found 1 result

Search term: 78437875 (Found by CSID)
ChemSpider 2D Image | N-{[(2S)-1-({(2S,3S)-1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanylidene]methyl}amino)-3-[{[(3S)-8-hydroxy-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}(met hyl)amino]-1-oxo-2-butanyl}amino)-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamoyl}-L-tryptophan | C41H49N9O11S

N-{[(2S)-1-({(2S,3S)-1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanylidene]methyl}amino)-3-[{[(3S)-8-hydroxy-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}(met hyl)amino]-1-oxo-2-butanyl}amino)-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamoyl}-L-tryptophan

  • Molecular FormulaC41H49N9O11S
  • Average mass875.946 Da
  • Monoisotopic mass875.327209 Da
  • ChemSpider ID78437875

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

L-Tryptophan, N-[[[(1S)-1-[[[(1S,2S)-1-[[[(Z)-[(4R,5R)-5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)dihydro-4-hydroxy-2(3H)-furanylidene]methyl]amino]carbonyl]-2-[methyl[[(3S)-1,2,3,4-tetrahydro-8-hydro xy-3-isoquinolinyl]carbonyl]amino]propyl]amino]carbonyl]-3-(methylthio)propyl]amino]carbonyl]- [ACD/Index Name]
N-{[(2S)-1-({(2S,3S)-1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanyliden]methyl}amino)-3-[{[(3S)-8-hydroxy-1,2,3,4-tetrahydro-3-isochinolinyl]carbonyl}(meth yl)amino]-1-oxo-2-butanyl}amino)-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamoyl}-L-tryptophan [German] [ACD/IUPAC Name]
N-{[(2S)-1-({(2S,3S)-1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanylidène]méthyl}amino)-3-[{[(3S)-8-hydroxy-1,2,3,4-tétrahydro-3-isoquinoléinyl]carbonyl}(mé thyl)amino]-1-oxo-2-butanyl}amino)-4-(méthylsulfanyl)-1-oxo-2-butanyl]carbamoyl}-L-tryptophane [French] [ACD/IUPAC Name]
N-{[(2S)-1-({(2S,3S)-1-({(Z)-[(4R,5R)-5-(2,4-Dioxo-3,4-dihydro-1(2H)-pyrimidinyl)-4-hydroxydihydro-2(3H)-furanylidene]methyl}amino)-3-[{[(3S)-8-hydroxy-1,2,3,4-tetrahydro-3-isoquinolinyl]carbonyl}(met hyl)amino]-1-oxo-2-butanyl}amino)-4-(methylsulfanyl)-1-oxo-2-butanyl]carbamoyl}-L-tryptophan [ACD/IUPAC Name]
Sansanmycin O

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.685
Molar Refractivity: 226.6±0.3 cm3
#H bond acceptors: 20
#H bond donors: 10
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: -0.26
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 309 Å2
Polarizability: 89.8±0.5 10-24cm3
Surface Tension: 78.3±3.0 dyne/cm
Molar Volume: 596.1±3.0 cm3

Click to predict properties on the Chemicalize site


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