ChemSpider 2D Image | 3,4-Dideoxy-1-C-[(1R,2S,5S,7S,8E,10E,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-35-formyl-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1~1,35~.1 ~2,5~.1~20,24~.1~24,27~.1~29,32~.0~12,16~]tritetraconta-8,10-dien-14-yl]-3-methyl-beta-L-erythro-pentopyranose | C47H68O15

3,4-Dideoxy-1-C-[(1R,2S,5S,7S,8E,10E,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-35-formyl-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.1 2,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-dien-14-yl]-3-methyl-β-L-erythro-pentopyranose

  • Molecular FormulaC47H68O15
  • Average mass873.034 Da
  • Monoisotopic mass872.455811 Da
  • ChemSpider ID29216081

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 19 defined stereocentres

More details:

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

3,4-Dideoxy-1-C-[(1R,2S,5S,7S,8E,10E,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-35-formyl-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.1 2,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-dien-14-yl]-3-methyl-β-L-erythro-pentopyranose [ACD/IUPAC Name]
3,4-Didesoxy-1-C-[(1R,2S,5S,7S,8E,10E,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-35-formyl-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35. 12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-dien-14-yl]-3-methyl-β-L-erythro-pentopyranose [German] [ACD/IUPAC Name]
3,4-Didésoxy-1-C-[(1R,2S,5S,7S,8E,10E,12S,14R,16S,19S,20R,24R,27R,28R,29S,32S,33S,35R)-35-formyl-28-hydroxy-5,7,9,19,29-pentaméthyl-18,31-dioxo-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35. 12,5.120,24.124,27.129,32.012,16]tritétraconta-8,10-dién-14-yl]-3-méthyl-β-L-érythro-pentopyranose [French] [ACD/IUPAC Name]
pectenotoxin-3

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.592
Molar Refractivity: 221.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 4.52
ACD/BCF (pH 5.5): 1592.99
ACD/KOC (pH 5.5): 6819.32
ACD/LogD (pH 7.4): 4.52
ACD/BCF (pH 7.4): 1592.94
ACD/KOC (pH 7.4): 6819.10
Polar Surface Area: 195 Å2
Polarizability: 87.8±0.5 10-24cm3
Surface Tension: 60.2±5.0 dyne/cm
Molar Volume: 654.7±5.0 cm3

Click to predict properties on the Chemicalize site


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