ChemSpider 2D Image | (8S,9R,16S,18S,27S)-9-(3,4-Dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.0~1,13~.0~3,12~.0~6,11~.0~18,27~.0~20,25~]octacosa-3,5,11,13,20,22,24-heptaen-15-one | C30H24O12

(8S,9R,16S,18S,27S)-9-(3,4-Dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3,5,11,13,20,22,24-heptaen-15-one

  • Molecular FormulaC30H24O12
  • Average mass576.504 Da
  • Monoisotopic mass576.126770 Da
  • ChemSpider ID158526

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

(8S,9R,16S,18S,27S)-9-(3,4-Dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3,5,11,13,20,22,24-heptaen-15-on [German] [ACD/IUPAC Name]
(8S,9R,16S,18S,27S)-9-(3,4-Dihydroxyphenyl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tetraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3,5,11,13,20,22,24-heptaen-15-one [ACD/IUPAC Name]
(8S,9R,16S,18S,27S)-9-(3,4-Dihydroxyphényl)-5,8,16,21,23-pentahydroxy-2,10,17,26-tétraoxaheptacyclo[14.11.1.01,13.03,12.06,11.018,27.020,25]octacosa-3,5,11,13,20,22,24-heptaén-15-one [French] [ACD/IUPAC Name]
9H-7,14b-Methano-1H-pyrano[2'',3'':4',5']benzofuro[2',3':4,5]oxocino[3,2-b][1]benzopyran-6(7H)-one, 3-(3,4-dihydroxyphenyl)-2,3,8a,14a-tetrahydro-2,7,10,12,17-pentahydroxy-, (2S,3R,7S,8aS,14aS)- [ACD/Index Name]
36048-23-4 [RN]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 997.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 152.4±3.0 kJ/mol
Flash Point: 335.1±27.8 °C
Index of Refraction: 1.875
Molar Refractivity: 138.9±0.4 cm3
#H bond acceptors: 12
#H bond donors: 7
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 3.07
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.04
ACD/KOC (pH 5.5): 547.83
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 42.94
ACD/KOC (pH 7.4): 500.10
Polar Surface Area: 196 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 137.4±5.0 dyne/cm
Molar Volume: 304.5±5.0 cm3

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