ChemSpider 2D Image | (1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-10-(beta-D-Glucopyranosyloxy)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-20-oxahexacyclo[17.2.2.0~1,18~.0~4,17~.0~5,14~.0~8,13~]tricos-14-en-11-yl acet ate | C38H60O10

(1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-10-(β-D-Glucopyranosyloxy)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl acet ate

  • Molecular FormulaC38H60O10
  • Average mass676.877 Da
  • Monoisotopic mass676.418640 Da
  • ChemSpider ID10258201

  • defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-10-(β-D-Glucopyranosyloxy)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl acet ate [ACD/IUPAC Name]
(1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-10-(β-D-Glucopyranosyloxy)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentamethyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-en-11-yl-acet at [German] [ACD/IUPAC Name]
Acétate de (1R,4S,5S,6S,8R,10R,11R,13S,17R,18R,19S,22S)-10-(β-D-glucopyranosyloxy)-6-hydroxy-22-isopropyl-4,9,9,13,17-pentaméthyl-20-oxahexacyclo[17.2.2.01,18.04,17.05,14.08,13]tricos-14-én 
-11-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR,14S)-10-(acetyloxy)-1,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-6-hydroxy-5a,8,8,11a,13a-pentamethyl-14-(1-methylethy l)-3H-1,3a-ethanochryseno[1,2-c]furan-9-yl [ACD/Index Name]
(1S,3S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR)-9-(β-D-glucopyranosyloxy)-6-hydroxy-5a,8,8,11a,13a-pentamethyl-3-(propan-2-yl)-1,2,3,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-octadecahydro-1,3a-(epoxymethano)cyclopenta[a]chrysen-10-yl acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL445475/
rubianoside I
β-D-glucopyranoside, (1S,3aR,5aS,5bS,6S,7aR,9R,10R,11aS,13aR,13bR,14S)-10-(acetyloxy)-1,4,5,5a,5b,6,7,7a,8,9,10,11,11a,13,13a,13b-hexadecahydro-6-hydroxy-5a,8,8,11a,13a-pentamethyl-14-(1-methylethyl)-3H-1,3a-ethanochryseno[1,2-c]furan-9-yl

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

Density: 1.3±0.1 g/cm3
Boiling Point: 761.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.4±6.0 kJ/mol
Flash Point: 227.9±26.4 °C
Index of Refraction: 1.590
Molar Refractivity: 177.9±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 3.75
ACD/LogD (pH 5.5): 3.97
ACD/BCF (pH 5.5): 610.92
ACD/KOC (pH 5.5): 3434.07
ACD/LogD (pH 7.4): 3.97
ACD/BCF (pH 7.4): 610.91
ACD/KOC (pH 7.4): 3434.05
Polar Surface Area: 155 Å2
Polarizability: 70.5±0.5 10-24cm3
Surface Tension: 58.1±5.0 dyne/cm
Molar Volume: 526.8±5.0 cm3

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