ChemSpider 2D Image | (2S,10S,11S,15R)-2,7,11,24-Tetrahydroxy-10-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-13-methyl-9-oxohexacyclo[14.8.0.0~2,11~.0~3,8~.0~10,15~.0~18,23~]tetracosa-1(24),3,5,7,13,16,18(23),19,21-nonaen-17-yl beta-D-glucopyranoside | C36H38O12

(2S,10S,11S,15R)-2,7,11,24-Tetrahydroxy-10-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-13-methyl-9-oxohexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(24),3,5,7,13,16,18(23),19,21-nonaen-17-yl β-D-glucopyranoside

  • Molecular FormulaC36H38O12
  • Average mass662.680 Da
  • Monoisotopic mass662.236328 Da
  • ChemSpider ID10217002

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,10S,11S,15R)-2,7,11,24-Tetrahydroxy-10-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-13-methyl-9-oxohexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(24),3,5,7,13,16,18(23),19,21-nonaen-17-yl
 β-D-glucopyranoside [ACD/IUPAC Name]
(2S,10S,11S,15R)-2,7,11,24-Tetrahydroxy-10-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-13-methyl-9-oxohexacyclo[14.8.0.02,11.03,8.010,15.018,23]tetracosa-1(24),3,5,7,13,16,18(23),19,21-nonaen-17-yl
 -β-D-glucopyranosid [German] [ACD/IUPAC Name]
7,6,14-[1]Butene[1,4,4]triylbenzo[4,5]cycloocta[1,2-b]naphthalen-5(6H)-one, 8-(β-D-glucopyranosyloxy)-7,14-dihydro-4,13,14,15-tetrahydroxy-6-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-17-methyl-, (6S,7 R,14S,15S)- [ACD/Index Name]
β-D-Glucopyranoside de (2S,10S,11S,15R)-2,7,11,24-tétrahydroxy-10-[(1E)-3-hydroxy-3-méthyl-1-butén-1-yl]-13-méthyl-9-oxohexacyclo[14.8.0.02,11.03,8.010,15.018,23]tétracosa-1(24),3,5,7,13,16 ,18(23),19,21-nonaén-17-yle [French] [ACD/IUPAC Name]
(6S,7R,14S,15S)-4,13,14,15-tetrahydroxy-6-[(1E)-3-hydroxy-3-methylbut-1-en-1-yl]-17-methyl-5-oxo-5,6,7,14-tetrahydro-7,6,14-(but[1]ene[1,4,4]triyl)benzo[4,5]cycloocta[1,2-b]naphthalen-8-yl β-D-glucopyranoside
7,6,14-[1]butene[1,4,4]triylbenzo[4,5]cycloocta[1,2-b]naphthalen-5(6H)-one, 8-(β-D-glucopyranosyloxy)-7,14-dihydro-4,13,14,15-tetrahydroxy-6-[(1E)-3-hydroxy-3-methyl-1-buten-1-yl]-17-methyl-, (6S,7R,14S,15S)-
firmianone B
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486588/

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

Density: 1.6±0.1 g/cm3
Boiling Point: 911.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 138.9±3.0 kJ/mol
Flash Point: 289.6±27.8 °C
Index of Refraction: 1.801
Molar Refractivity: 173.3±0.3 cm3
#H bond acceptors: 12
#H bond donors: 9
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.06
ACD/KOC (pH 5.5): 432.32
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 13.54
ACD/KOC (pH 7.4): 171.80
Polar Surface Area: 218 Å2
Polarizability: 68.7±0.5 10-24cm3
Surface Tension: 106.1±3.0 dyne/cm
Molar Volume: 405.1±3.0 cm3

Click to predict properties on the Chemicalize site


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