ChemSpider 2D Image | (1S,8R,13Z,20R,21S,24R)-25-Chloro-8,20-dihydroxy-4,24-dimethoxy-10-oxo-2-oxatetracyclo[12.7.3.1~3,7~.0~17,21~]pentacosa-3(25),4,6,13,17-pentaene-15,22-diyn-21-yl 4-deoxy-4-[(2-hydroxy-3,6-dimethylbenz oyl)amino]-3-C-methyl-beta-D-ribopyranoside | C41H44ClNO12

(1S,8R,13Z,20R,21S,24R)-25-Chloro-8,20-dihydroxy-4,24-dimethoxy-10-oxo-2-oxatetracyclo[12.7.3.13,7.017,21]pentacosa-3(25),4,6,13,17-pentaene-15,22-diyn-21-yl 4-deoxy-4-[(2-hydroxy-3,6-dimethylbenz oyl)amino]-3-C-methyl-β-D-ribopyranoside

  • Molecular FormulaC41H44ClNO12
  • Average mass778.241 Da
  • Monoisotopic mass777.255188 Da
  • ChemSpider ID21805429

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,8R,13Z,20R,21S,24R)-25-Chlor-8,20-dihydroxy-4,24-dimethoxy-10-oxo-2-oxatetracyclo[12.7.3.13,7.017,21]pentacosa-3(25),4,6,13,17-pentaen-15,22-diin-21-yl-4-desoxy-4-[(2-hydroxy-3,6-dimethylbenzo
 yl)amino]-3-C-methyl-β-D-ribopyranosid [German] [ACD/IUPAC Name]
(1S,8R,13Z,20R,21S,24R)-25-Chloro-8,20-dihydroxy-4,24-dimethoxy-10-oxo-2-oxatetracyclo[12.7.3.13,7.017,21]pentacosa-3(25),4,6,13,17-pentaene-15,22-diyn-21-yl 4-deoxy-4-[(2-hydroxy-3,6-dimethylbenz ; oyl)amino]-3-C-methyl-β-D-ribopyranoside [ACD/IUPAC Name]
10H-3,7-Metheno-1,14-[1]propynocyclopent[c]oxacyclooctadecin-10-one, 23-chloro-15,16-didehydro-19a-[[4-deoxy-4-[(2-hydroxy-3,6-dimethylbenzoyl)amino]-3-C-methyl-β-D-ribopyranosyl]oxy]-1,8,9,11,12,1 8,19,19a-octahydro-8,19-dihydroxy-4,20-dimethoxy-, (1S,8R,13Z,19R,19aS,20R)- [ACD/Index Name]
4-Désoxy-4-[(2-hydroxy-3,6-diméthylbenzoyl)amino]-3-C-méthyl-β-D-ribopyranoside de (1S,8R,13Z,20R,21S,24R)-25-chloro-8,20-dihydroxy-4,24-diméthoxy-10-oxo-2-oxatétracyclo[12.7.3.13,7.017,21]pent acosa-3(25),4,6,13,17-pentaène-15,22-diyn-21-yle [French] [ACD/IUPAC Name]
maduropeptin chromophore

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

Density: 1.5±0.1 g/cm3
Boiling Point: 947.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.5±3.0 kJ/mol
Flash Point: 527.1±34.3 °C
Index of Refraction: 1.674
Molar Refractivity: 197.9±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 4
ACD/LogP: 6.78
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6219.33
ACD/KOC (pH 5.5): 18074.04
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5853.90
ACD/KOC (pH 7.4): 17012.04
Polar Surface Area: 193 Å2
Polarizability: 78.5±0.5 10-24cm3
Surface Tension: 79.7±5.0 dyne/cm
Molar Volume: 527.3±5.0 cm3

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