ChemSpider 2D Image | (2S,4aS,6S)-6-{(1S,2R,3R)-2-(2-Hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylene-2-heptanyl]cyclopentyl}-4a-methyl-5-oxo-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenyl 4-O-acetyl-6-deoxy-alpha-L-galactop yranoside | C36H58O8

(2S,4aS,6S)-6-{(1S,2R,3R)-2-(2-Hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylene-2-heptanyl]cyclopentyl}-4a-methyl-5-oxo-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenyl 4-O-acetyl-6-deoxy-α-L-galactop yranoside

  • Molecular FormulaC36H58O8
  • Average mass618.841 Da
  • Monoisotopic mass618.413147 Da
  • ChemSpider ID28645515

  • defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(2S,4aS,6S)-6-{(1S,2R,3R)-2-(2-Hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylen-2-heptanyl]cyclopentyl}-4a-methyl-5-oxo-1,2,3,4,4a,5,6,7-octahydro-2-naphthalinyl-4-O-acetyl-6-desoxy-α-L-galactop yranosid [German] [ACD/IUPAC Name]
(2S,4aS,6S)-6-{(1S,2R,3R)-2-(2-Hydroxyethyl)-2-methyl-3-[(2R)-6-methyl-5-methylene-2-heptanyl]cyclopentyl}-4a-methyl-5-oxo-1,2,3,4,4a,5,6,7-octahydro-2-naphthalenyl 4-O-acetyl-6-deoxy-α-L-galactop yranoside [ACD/IUPAC Name]
1(2H)-Naphthalenone, 6-[(4-O-acetyl-6-deoxy-α-L-galactopyranosyl)oxy]-2-[(1S,2R,3R)-3-[(1R)-1,5-dimethyl-4-methylenehexyl]-2-(2-hydroxyethyl)-2-methylcyclopentyl]-3,5,6,7,8,8a-hexahydro-8a-methyl- , (2S,6S,8aS)- [ACD/Index Name]
4-O-Acétyl-6-désoxy-α-L-galactopyranoside de (2S,4aS,6S)-6-{(1S,2R,3R)-2-(2-hydroxyéthyl)-2-méthyl-3-[(2R)-6-méthyl-5-méthylène-2-heptanyl]cyclopentyl}-4a-méthyl-5-oxo-1,2,3,4,4a,5,6,7-octahydro-2 -naphtalényle [French] [ACD/IUPAC Name]
sinularoside B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 694.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 116.3±6.0 kJ/mol
Flash Point: 206.1±25.0 °C
Index of Refraction: 1.541
Molar Refractivity: 169.6±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 6.09
ACD/BCF (pH 5.5): 24924.75
ACD/KOC (pH 5.5): 48830.77
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 24924.58
ACD/KOC (pH 7.4): 48830.44
Polar Surface Area: 123 Å2
Polarizability: 67.2±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 539.7±5.0 cm3

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