ChemSpider 2D Image | (1R,4R,5R,8R)-1-(Dihydroxymethyl)-2-({[(6S,7R)-6-hydroxy-7-methyl-4-(2-methyl-2-propen-1-yl)-1,4-oxazepan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-ene-9-carbalde
hyde | C30H47NO6

(1R,4R,5R,8R)-1-(Dihydroxymethyl)-2-({[(6S,7R)-6-hydroxy-7-methyl-4-(2-methyl-2-propen-1-yl)-1,4-oxazepan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-9-carbalde hyde

  • Molecular FormulaC30H47NO6
  • Average mass517.697 Da
  • Monoisotopic mass517.340332 Da
  • ChemSpider ID4438737
  • defined stereocentres - 6 of 10 defined stereocentres


More details:






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

(1R,4R,5R,8R)-1-(Dihydroxymethyl)-2-({[(6S,7R)-6-hydroxy-7-methyl-4-(2-methyl-2-propen-1-yl)-1,4-oxazepan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-9-carbaldeh yd [German] [ACD/IUPAC Name]
(1R,4R,5R,8R)-1-(Dihydroxymethyl)-2-({[(6S,7R)-6-hydroxy-7-methyl-4-(2-methyl-2-propen-1-yl)-1,4-oxazepan-2-yl]oxy}methyl)-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-9-carbalde hyde [ACD/IUPAC Name]
(1R,4R,5R,8R)-1-(Dihydroxyméthyl)-2-({[(6S,7R)-6-hydroxy-7-méthyl-4-(2-méthyl-2-propén-1-yl)-1,4-oxazépan-2-yl]oxy}méthyl)-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-ène-9-carbaldé hyde [French] [ACD/IUPAC Name]
1,4-Methano-s-indacene-4(1H)-carboxaldehyde, 3a-(dihydroxymethyl)-8a-[[[(6S,7R)-hexahydro-6-hydroxy-7-methyl-4-(2-methyl-2-propen-1-yl)-1,4-oxazepin-2-yl]oxy]methyl]-3a,4a,5,6,7,7a,8,8a-octahydro-7-me thyl-3-(1-methylethyl)-, (3aR,4aR,7R,7aR)- [ACD/Index Name]
1,4-Methano-s-indacene-4(1H)-carboxaldehyde, 3a-(dihydroxymethyl)-8a-[[[(2R,6S,7R)-hexahydro-6-hydroxy-7-methyl-4-(2-methyl-2-propenyl)-1,4-oxazepin-2-yl]oxy]methyl]-3a,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (3aR,4aR,7R,7aR)-

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

AIDS226788 [DBID]
AIDS-226788 [DBID]
R-135853 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 622.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.6±6.0 kJ/mol
Flash Point: 330.0±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 142.1±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 2.38
ACD/BCF (pH 5.5): 22.28
ACD/KOC (pH 5.5): 172.89
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 178.73
ACD/KOC (pH 7.4): 1387.02
Polar Surface Area: 99 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 52.6±5.0 dyne/cm
Molar Volume: 427.4±5.0 cm3

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