ChemSpider 2D Image | (1R,2S,5R,9S)-2-{[(6-Deoxy-3,4-O-isopropylidene-beta-D-altropyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-1-carboxylic acid | C29H42O8

(1R,2S,5R,9S)-2-{[(6-Deoxy-3,4-O-isopropylidene-β-D-altropyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid

  • Molecular FormulaC29H42O8
  • Average mass518.639 Da
  • Monoisotopic mass518.287964 Da
  • ChemSpider ID446581

  • defined stereocentres - 9 of 12 defined stereocentres

More details:

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

(1R,2S,5R,9S)-2-{[(6-Deoxy-3,4-O-isopropylidene-β-D-altropyranosyl)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,5R,9S)-2-{[(6-Desoxy-3,4-O-isopropyliden-β-D-altropyranosyl)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-[[[6-deoxy-3,4-O-(1-methylethylidene)-β-D-altropyranosyl]oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (3aR,4S,7R, 8aS)- [ACD/Index Name]
Acide (1R,2S,5R,9S)-2-{[(6-désoxy-3,4-O-isopropylidène-β-D-altropyranosyl)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-[[[6-deoxy-3,4-O-(1-methylethylidene)-b-D-altropyranosyl]oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (3aR,4S,7R,8aS)-

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

AIDS186067 [DBID]
AIDS-186067 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 642.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.3 mmHg at 25°C
Enthalpy of Vaporization: 108.6±6.0 kJ/mol
Flash Point: 206.4±25.0 °C
Index of Refraction: 1.579
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 103.80
ACD/KOC (pH 5.5): 325.67
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 2.17
ACD/KOC (pH 7.4): 6.81
Polar Surface Area: 112 Å2
Polarizability: 53.1±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 403.6±5.0 cm3

Click to predict properties on the Chemicalize site


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