ChemSpider 2D Image | (1R,2S,4R,5R,8R,9S,11R)-2-{[(2,6-Dideoxy-3,4-O-isopropylidene-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 | C29H42O7

(1R,2S,4R,5R,8R,9S,11R)-2-{[(2,6-Dideoxy-3,4-O-isopropylidene-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 FormulaC29H42O7
  • Average mass502.640 Da
  • Monoisotopic mass502.293060 Da
  • ChemSpider ID418734
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(1R,2S,4R,5R,8R,9S,11R)-2-{[(2,6-Dideoxy-3,4-O-isopropylidene-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]
(1R,2S,4R,5R,8R,9S,11R)-2-{[(2,6-Didesoxy-3,4-O-isopropyliden-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-[[[2,6-dideoxy-3,4-O-(1-methylethylidene)-β-D-ribo-hexopyranosyl]oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (1R ,3aR,4S,4aR,7R,7aR,8aS)- [ACD/Index Name]
Acide (1R,2S,4R,5R,8R,9S,11R)-2-{[(2,6-didésoxy-3,4-O-isopropylidène-β-D-ribo-hexopyranosyl)oxy]méthyl}-9-formyl-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-1-carboxylique [French] [ACD/IUPAC Name]
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 8a-(((2,6-dideoxy-3,4-O-(1-methylethylidene)-β-D-ribo-hexopyranosyl)oxy)methyl)-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (1R,3aR,4S,4aR,7R,7aR,8aS)-
1,4-Methano-s-indacene-3a(1H)-carboxylic acid, 8a-[[[2,6-dideoxy-3,4-O-(1-methylethylidene)-β-D-ribo-hexopyranosyl]oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (1R,3aR,4S,4aR,7R,7aR,8aS)-
178970-36-0 [RN]
GM193663
GM193663A
GM3

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

AIDS088129 [DBID]
AIDS-088129 [DBID]
GM 193663 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 597.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 97.1±6.0 kJ/mol
Flash Point: 189.9±23.6 °C
Index of Refraction: 1.567
Molar Refractivity: 132.6±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.51
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 103.39
ACD/KOC (pH 5.5): 324.75
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 2.16
ACD/KOC (pH 7.4): 6.79
Polar Surface Area: 91 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 49.8±5.0 dyne/cm
Molar Volume: 405.8±5.0 cm3

Click to predict properties on the Chemicalize site






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