ChemSpider 2D Image | (1R,2S,4R,5R,8R,9S,11R)-2-{[(2,3-Anhydro-6-deoxy-4-O-propyl-beta-D-mannopyranosyl)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-{[(2,3-Anhydro-6-deoxy-4-O-propyl-β-D-mannopyranosyl)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 ID404757
  • defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(1R,2S,4R,5R,8R,9S,11R)-2-{[(2,3-Anhydro-6-deoxy-4-O-propyl-β-D-mannopyranosyl)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-{[(2,3-Anhydro-6-desoxy-4-O-propyl-β-D-mannopyranosyl)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-[[(2,3-anhydro-6-deoxy-4-O-propyl-β-D-mannopyranosyl)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-{[(2,3-anhydro-6-désoxy-4-O-propyl-β-D-mannopyranosyl)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-[[(2,3-anhydro-6-deoxy-4-O-propyl-β-D-mannopyranosyl)oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (1R,3aR,4S,4a
179233-83-1 [RN]
GM1
GM211676A

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

AIDS021088 [DBID]
AIDS-021088 [DBID]
GM 211676 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 192.9±25.0 °C
Index of Refraction: 1.566
Molar Refractivity: 132.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.92
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 114.16
ACD/KOC (pH 5.5): 348.12
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 2.39
ACD/KOC (pH 7.4): 7.29
Polar Surface Area: 95 Å2
Polarizability: 52.5±0.5 10-24cm3
Surface Tension: 50.0±5.0 dyne/cm
Molar Volume: 406.0±5.0 cm3

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