ChemSpider 2D Image | L-Seryl-(3R)-N-[(4R,7S)-4-{[(1S)-1-carboxyethyl]carbamoyl}-12,14-dihydroxy-11-methyl-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecin-7-yl]-3-hydroxy-L-prolinamide | C26H35N5O12S

L-Seryl-(3R)-N-[(4R,7S)-4-{[(1S)-1-carboxyethyl]carbamoyl}-12,14-dihydroxy-11-methyl-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecin-7-yl]-3-hydroxy-L-prolinamide

  • Molecular FormulaC26H35N5O12S
  • Average mass641.647 Da
  • Monoisotopic mass641.200317 Da
  • ChemSpider ID144186

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

L-Prolinamide, L-seryl-N-[(4R,7S)-4-[[[(1S)-1-carboxyethyl]amino]carbonyl]-1,3,4,5,6,7,8,10-octahydro-12,14-dihydroxy-11-methyl-6,10-dioxo-9,2,5-benzoxathiaazacyclododecin-7-yl]-3-hydroxy-, (3R)- [ACD/Index Name]
L-Seryl-(3R)-N-[(4R,7S)-4-{[(1S)-1-carboxyethyl]carbamoyl}-12,14-dihydroxy-11-methyl-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecin-7-yl]-3-hydroxy-L-prolinamid [German] [ACD/IUPAC Name]
L-Seryl-(3R)-N-[(4R,7S)-4-{[(1S)-1-carboxyethyl]carbamoyl}-12,14-dihydroxy-11-methyl-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododecin-7-yl]-3-hydroxy-L-prolinamide [ACD/IUPAC Name]
L-Séryl-(3R)-N-[(4R,7S)-4-{[(1S)-1-carboxyéthyl]carbamoyl}-12,14-dihydroxy-11-méthyl-6,10-dioxo-1,3,4,5,6,7,8,10-octahydro-9,2,5-benzoxathiazacyclododécin-7-yl]-3-hydroxy-L-prolinamide [French] [ACD/IUPAC Name]
(2S)-2-[[(5R,8S)-8-[[(2S,3R)-1-[(2S)-2-amino-3-hydroxypropanoyl]-3-hydroxypyrrolidine-2-carbonyl]amino]-14,16-dihydroxy-13-methyl-7,11-dioxo-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-5-carbonyl]amino]propanoic acid
147214-63-9 [RN]
2-[(11-{[1-(2-Amino-3-hydroxy-propionyl)-3-hydroxy-pyrrolidine-2-carbonyl]-amino}-2,4-dihydroxy-1-methyl-10,14-dioxo-5,7,8,9,10,11,12,14-octahydro-13-oxa-6-thia-9-aza-benzocyclododecene-8-carbonyl)-amino]-propionic acid(cyclothialidine)
Cyclothialidine
Cyclothialidine B
L-Alanine, N-(S-((2-carboxy-4,6-dihydroxy-3-methylphenyl)methyl)-N-(N-(cis-3-hydroxy-1-L-seryl-L-prolyl)-L-seryl)-L-cysteinyl)-, κ-lactone
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 1253.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 195.9±3.0 kJ/mol
Flash Point: 711.8±34.3 °C
Index of Refraction: 1.684
Molar Refractivity: 151.7±0.4 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -1.99
ACD/LogD (pH 5.5): -4.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 303 Å2
Polarizability: 60.1±0.5 10-24cm3
Surface Tension: 97.7±5.0 dyne/cm
Molar Volume: 399.6±5.0 cm3

Click to predict properties on the Chemicalize site


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