ChemSpider 2D Image | (1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-Acetoxy-8-(beta-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-(3-methyl-2-butanyl)-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysenecarboxy lic acid | C38H60O11

(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-Acetoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-(3-methyl-2-butanyl)-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysenecarboxy lic acid

  • Molecular FormulaC38H60O11
  • Average mass692.876 Da
  • Monoisotopic mass692.413574 Da
  • ChemSpider ID2338888

  • defined stereocentres - 13 of 14 defined stereocentres

More details:

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

(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-Acetoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-(3-methyl-2-butanyl)-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysencarbonsä ure [German] [ACD/IUPAC Name]
(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-Acetoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexamethyl-2-(3-methyl-2-butanyl)-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-1-chrysenecarboxy lic acid [ACD/IUPAC Name]
1-Chrysenecarboxylic acid, 9-(acetyloxy)-2-(1,2-dimethylpropyl)-8-(β-D-glucopyranosyloxy)-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-2,4a,7,7,10a,12a-hexamethyl-3-oxo-, (1R,2R,4aS,6aR,8 R,9R,10aS,12aS)- [ACD/Index Name]
Acide (1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acétoxy-8-(β-D-glucopyranosyloxy)-2,4a,7,7,10a,12a-hexaméthyl-2-(3-méthyl-2-butanyl)-3-oxo-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadécahydro-1-chrysènec arboxylique [French] [ACD/IUPAC Name]
(1R,2R,4AS,6AR,8R,9R,10AS,12AS)-9-(ACETYLOXY)-2,4A,7,7,10A,12A-HEXAMETHYL-2-(3-METHYLBUTAN-2-YL)-3-OXO-8-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1,2,3,4,4A,5,6,6A,7,8,9,10,10A,11,12,12A-HEXADECAHYDROCHRYSENE-1-CARBOXYLIC ACID
(1R,2R,4AS,6AR,8R,9R,10AS,12AS)-9-(ACETYLOXY)-2,4A,7,7,10A,12A-HEXAMETHYL-2-(3-METHYLBUTAN-2-YL)-3-OXO-8-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-1,4,5,6,6A,8,9,10,11,12-DECAHYDROCHRYSENE-1-CARBOXYLIC ACID
127475-47-2 [RN]
1-CHRYSENECARBOXYLICACID, 9-(ACETYLOXY)-2-[(1R)-1,2-DIMETHYLPROPYL]-8-(B-D-GLUCOPYRANOSYLOXY)-1,2,3,4,4A,5,6,6A,7,8,9,10,10A,11,12,12A-HEXADECAHYDRO-2,4A,7,7,10A,12A-HEXAMETHYL-3-OXO-,(1S,2R,4AS,6AR,8R,9R,10AS,12AS)-
9-Acetoxy-2-(1,2-dimethylpropyl)-8-((β-D-glucopyranosyl)oxy)-1,2,3,4,4a,5,6,6a,7,8,9,10,10a,11,12,12a-hexadecahydro-2,4a,7,7,10a,12a-hexamethyl-3-oxochrysene-1-carboxylic acid
D:C-Friedo-B':A'-neo-19,20-secogammacer-8-en-19-oic acid, 2-(acetyloxy)-3-(hexopyranosyloxy)-16-oxo-

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

WF 11605 [DBID]
WF-11605 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 776.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 128.8±6.0 kJ/mol
Flash Point: 230.3±26.4 °C
Index of Refraction: 1.570
Molar Refractivity: 180.3±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 4.75
ACD/LogD (pH 5.5): 4.05
ACD/BCF (pH 5.5): 405.32
ACD/KOC (pH 5.5): 1342.93
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 6.37
ACD/KOC (pH 7.4): 21.10
Polar Surface Area: 180 Å2
Polarizability: 71.5±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 549.9±5.0 cm3

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