ChemSpider 2D Image | Fusicoccin | C36H56O12

Fusicoccin

  • Molecular FormulaC36H56O12
  • Average mass680.823 Da
  • Monoisotopic mass680.377197 Da
  • ChemSpider ID394625
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-Acetyl-6-O-(2-methyl-3-buten-2-yl)-α-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta [a,d][8]annulen-3-yl]propyl acetate [ACD/IUPAC Name]
(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-Acetyl-6-O-(2-methyl-3-buten-2-yl)-α-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta [a,d][8]annulen-3-yl]propyl-acetat [German] [ACD/IUPAC Name]
Acétate de (2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acétyl-6-O-(2-méthyl-3-butén-2-yl)-α-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(méthoxyméthyl)-6,10a-diméthyl-1,2,4,5,6,6a,7,8,9,10a-décahydrod icyclopenta[a,d][8]annulén-3-yl]propyle [French] [ACD/IUPAC Name]
Fusicoccin
α-D-Glucopyranoside, (1S,4R,5R,6R,6aS,9S,9aE,10aR)-3-[(1S)-2-(acetyloxy)-1-methylethyl]-1,2,4,5,6,6a,7,8,9,10a-decahydro-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyldicyclopenta[a,d]cycloocten-4 -yl 6-O-(1,1-dimethyl-2-propen-1-yl)-, 3-acetate [ACD/Index Name]
(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-α-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclo
(2S)-2-[(1S,4R,5R,6R,6aS,9S,9aE,10aR)-4-{[3-O-acetyl-6-O-(1,1-dimethylprop-2-en-1-yl)-α-D-glucopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl]propyl acetate
20108-30-9 [RN]
FSC
penta[a,d][8]annulen-3-yl]propyl acetate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 760.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.3±6.0 kJ/mol
Flash Point: 227.0±26.4 °C
Index of Refraction: 1.555
Molar Refractivity: 176.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 4
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 282.32
ACD/KOC (pH 5.5): 1976.28
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 282.32
ACD/KOC (pH 7.4): 1976.26
Polar Surface Area: 170 Å2
Polarizability: 69.8±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 548.3±5.0 cm3

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