ChemSpider 2D Image | (4R,5R,8R)-2-[({(2xi)-3-O-[(Benzyloxy)carbonyl]-6-deoxy-4-O-methyl-beta-D-ribo-hexopyranosyl}oxy)methyl]-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C35H46O10

(4R,5R,8R)-2-[({(2ξ)-3-O-[(Benzyloxy)carbonyl]-6-deoxy-4-O-methyl-β-D-ribo-hexopyranosyl}oxy)methyl]-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC35H46O10
  • Average mass626.734 Da
  • Monoisotopic mass626.309082 Da
  • ChemSpider ID23116727

  • defined stereocentres - 7 of 12 defined stereocentres

More details:

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

(4R,5R,8R)-2-[({(2ξ)-3-O-[(Benzyloxy)carbonyl]-6-deoxy-4-O-methyl-β-D-ribo-hexopyranosyl}oxy)methyl]-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid [ACD/IUPAC Name]
(4R,5R,8R)-2-[({(2ξ)-3-O-[(Benzyloxy)carbonyl]-6-desoxy-4-O-methyl-β-D-ribo-hexopyranosyl}oxy)methyl]-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-carbonsäure [German] [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 8a-[[[(2ξ)-6-deoxy-4-O-methyl-3-O-[(phenylmethoxy)carbonyl]-β-D-ribo-hexopyranosyl]oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-me thylethyl)-, (4aR,7R,7aR)- [ACD/Index Name]
Acide (4R,5R,8R)-2-[({(2ξ)-3-O-[(benzyloxy)carbonyl]-6-désoxy-4-O-méthyl-β-D-ribo-hexopyranosyl}oxy)méthyl]-9-formyl-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxyliq ue [French] [ACD/IUPAC Name]
(4aR,7R,7aR)-8a-[({(2ξ)-3-O-[(benzyloxy)carbonyl]-6-deoxy-4-O-methyl-β-D-ribo-hexopyranosyl}oxy)methyl]-4-formyl-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylic acid
1,4-methano-s-indacene-3a(1H)-carboxylic acid, 8a-[[[(2ξ)-6-deoxy-4-O-methyl-3-O-[(phenylmethoxy)carbonyl]-β-D-ribo-hexopyranosyl]oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (4aR,7R,7aR)-
1-formyl-8-(4-benzyloxycarbonyloxy-3-hydroxy-5-methoxy-6-methyltetrahydro-2H-2-pyranyloxymethyl)-10-isopropyl-5-methyltetracyclo[7.4.0.02,6.08,12]tridec-10-ene-9-carboxylic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 751.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 233.1±26.4 °C
Index of Refraction: 1.589
Molar Refractivity: 162.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 6.48
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 298.10
ACD/KOC (pH 5.5): 696.46
ACD/LogD (pH 7.4): 2.40
ACD/BCF (pH 7.4): 6.19
ACD/KOC (pH 7.4): 14.46
Polar Surface Area: 138 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 56.8±5.0 dyne/cm
Molar Volume: 482.8±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement