ChemSpider 2D Image | (1S,2S,3S,4S,5R,6R)-4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)-alpha-L-glucopyranosyl]-3-C-(hydroxymethyl)-alpha-L-xylofuranosyl}oxy)-3-[(diaminomethylene)amino]-2,5,6-trihydroxycyclohexyl carbamate | C21H39N5O14

(1S,2S,3S,4S,5R,6R)-4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-xylofuranosyl}oxy)-3-[(diaminomethylene)amino]-2,5,6-trihydroxycyclohexyl carbamate

  • Molecular FormulaC21H39N5O14
  • Average mass585.560 Da
  • Monoisotopic mass585.249329 Da
  • ChemSpider ID59701692

  • defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1S,2S,3S,4S,5R,6R)-3-Carbamimidamido-4-{[(2ξ)-5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-threo-pentofuranosyl]oxy}-2,5,6-trihydroxycyclohexyl carbamate [ACD/IUPAC Name]
(1S,2S,3S,4S,5R,6R)-3-Carbamimidamido-4-{[(2ξ)-5-desoxy-2-O-[2-desoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-threo-pentofuranosyl]oxy}-2,5,6-trihydroxycyclohexylcarbamat [German] [ACD/IUPAC Name]
(1S,2S,3S,4S,5R,6R)-4-({5-Deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-xylofuranosyl}oxy)-3-[(diaminomethylene)amino]-2,5,6-trihydroxycyclohexyl carbamate [ACD/IUPAC Name]
(1S,2S,3S,4S,5R,6R)-4-({5-Desoxy-2-O-[2-desoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-xylofuranosyl}oxy)-3-[(diaminomethylen)amino]-2,5,6-trihydroxycyclohexylcarbamat [German] [ACD/IUPAC Name]
Carbamate de (1S,2S,3S,4S,5R,6R)-3-carbamimidamido-4-{[(2ξ)-5-désoxy-2-O-[2-désoxy-2-(méthylamino)-α-L-glucopyranosyl]-3-C-(hydroxyméthyl)-α-L-thréo-pentofuranosyl]oxy}-2,5,6-trihydroxycycloh exyle [French] [ACD/IUPAC Name]
Carbamate de (1S,2S,3S,4S,5R,6R)-4-({5-désoxy-2-O-[2-désoxy-2-(méthylamino)-α-L-glucopyranosyl]-3-C-(hydroxyméthyl)-α-L-xylofuranosyl}oxy)-3-[(diaminométhylène)amino]-2,5,6-trihydroxycyclohexy le [French] [ACD/IUPAC Name]
Guanidine, N-[(1S,2S,3S,4R,5R,6S)-3-[(aminocarbonyl)oxy]-6-[[(2ξ)-5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-threo-pentofuranosyl]oxy]-2,4,5-trihydroxycy clohexyl]- [ACD/Index Name]
Guanidine, N''-[(1S,2S,3S,4R,5R,6S)-3-[(aminocarbonyl)oxy]-6-[[5-deoxy-2-O-[2-deoxy-2-(methylamino)-α-L-glucopyranosyl]-3-C-(hydroxymethyl)-α-L-xylofuranosyl]oxy]-2,4,5-trihydroxycyclohexyl]- [ACD/Index Name]
bluensomycin [INN]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 913.9±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.8±6.0 kJ/mol
Flash Point: 506.5±37.1 °C
Index of Refraction: 1.732
Molar Refractivity: 118.3±0.5 cm3
#H bond acceptors: 19
#H bond donors: 15
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -2.57
ACD/LogD (pH 5.5): -7.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 325 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 89.0±7.0 dyne/cm
Molar Volume: 295.8±7.0 cm3

Click to predict properties on the Chemicalize site


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