ChemSpider 2D Image | (2S,3S,3aS,5E,6aS,7aR,10S,10aS,11aS,12Z)-6-Formyl-10-isopropyl-3,7a,12-trimethyl-1,2,3,3a,4,6a,7,7a,8,9,10,10a,11,11a-tetradecahydrocyclopenta[4,5]cycloocta[1,2-f]inden-2-yl beta-D-xylopyranoside | C30H46O6

(2S,3S,3aS,5E,6aS,7aR,10S,10aS,11aS,12Z)-6-Formyl-10-isopropyl-3,7a,12-trimethyl-1,2,3,3a,4,6a,7,7a,8,9,10,10a,11,11a-tetradecahydrocyclopenta[4,5]cycloocta[1,2-f]inden-2-yl β-D-xylopyranoside

  • Molecular FormulaC30H46O6
  • Average mass502.683 Da
  • Monoisotopic mass502.329437 Da
  • ChemSpider ID4945082

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2S,3S,3aS,5E,6aS,7aR,10S,10aS,11aS,12Z)-6-Formyl-10-isopropyl-3,7a,12-trimethyl-1,2,3,3a,4,6a,7,7a,8,9,10,10a,11,11a-tetradecahydrocyclopenta[4,5]cycloocta[1,2-f]inden-2-yl β-D-xylopyranoside [ACD/IUPAC Name]
(2S,3S,3aS,5E,6aS,7aR,10S,10aS,11aS,12Z)-6-Formyl-10-isopropyl-3,7a,12-trimethyl-1,2,3,3a,4,6a,7,7a,8,9,10,10a,11,11a-tetradecahydrocyclopenta[4,5]cycloocta[1,2-f]inden-2-yl-β-D-xylopyranosid [German] [ACD/IUPAC Name]
Cyclopenta[4,5]cyclooct[1,2-f]indene-6-carboxaldehyde, 1,2,3,3a,4,6a,7,7a,8,9,10,10a,11,11a-tetradecahydro-3,7a,12-trimethyl-10-(1-methylethyl)-2-(β-D-xylopyranosyloxy)-, (2S,3S,3aS,5E,6aS,7aR,10S, 10aS,11aS,12Z)- [ACD/Index Name]
β-D-Xylopyranoside de (2S,3S,3aS,5E,6aS,7aR,10S,10aS,11aS,12Z)-6-formyl-10-isopropyl-3,7a,12-triméthyl-1,2,3,3a,4,6a,7,7a,8,9,10,10a,11,11a-tétradécahydrocyclopenta[4,5]cycloocta[1,2-f]indén-2-yle [French] [ACD/IUPAC Name]
122535-46-0 [RN]
Aleurodiscal
Cyclopenta(4,5)cyclooct(1,2-f)indene-6-carboxaldehyde, 1,2,3,3a,4,6a,7,7a,8,9,10,10a,11,11a-tetradecahydro-10-(1-methylethyl)-3,7a,12-trimethyl-2-(β-D-xylopyranosyloxy)-, (2S-(2-α,3-β,3a-β,6a-α,7a-α,10-β,10a-β,11a-β))-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 642.5±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: 204.0±25.0 °C
Index of Refraction: 1.571
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 7.41
ACD/LogD (pH 5.5): 5.58
ACD/BCF (pH 5.5): 10303.25
ACD/KOC (pH 5.5): 25946.35
ACD/LogD (pH 7.4): 5.58
ACD/BCF (pH 7.4): 10303.19
ACD/KOC (pH 7.4): 25946.21
Polar Surface Area: 96 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 420.1±5.0 cm3

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