ChemSpider 2D Image | (1S,17S)-8,10-Dichloro-3,7,9-trihydroxy-21-methoxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.0~2,15~.0~4,13~.0~6,11~.0~19,24~]pentacosa-2(15),3,6,8,10,13,19,21,23-nonaen-5-one | C28H24Cl2O7

(1S,17S)-8,10-Dichloro-3,7,9-trihydroxy-21-methoxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2(15),3,6,8,10,13,19,21,23-nonaen-5-one

  • Molecular FormulaC28H24Cl2O7
  • Average mass543.392 Da
  • Monoisotopic mass542.089905 Da
  • ChemSpider ID23339278

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,17S)-8,10-Dichlor-3,7,9-trihydroxy-21-methoxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2(15),3,6,8,10,13,19,21,23-nonaen-5-on [German] [ACD/IUPAC Name]
(1S,17S)-8,10-Dichloro-3,7,9-trihydroxy-21-methoxy-12,12,17,23-tetramethyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2(15),3,6,8,10,13,19,21,23-nonaen-5-one [ACD/IUPAC Name]
(1S,17S)-8,10-Dichloro-3,7,9-trihydroxy-21-méthoxy-12,12,17,23-tétraméthyl-18,25-dioxahexacyclo[15.7.1.02,15.04,13.06,11.019,24]pentacosa-2(15),3,6,8,10,13,19,21,23-nonaén-5-one [French] [ACD/IUPAC Name]
6,16-Epoxy-14H-anthra[2,3-e]benz[b]oxocin-14-one, 10,12-dichloro-6,7,9,16-tetrahydro-11,13,15-trihydroxy-3-methoxy-1,6,9,9-tetramethyl-, (6S,16S)- [ACD/Index Name]
(-)-bischloroanthrabenzoxocinone
(6S,16S)-10,12-dichloro-11,13,15-trihydroxy-3-methoxy-1,6,9,9-tetramethyl-6,7,9,16-tetrahydro-14H-6,16-epoxyanthra[2,3-e]benzo[b]oxocin-14-one
866022-28-8 [RN]
E'AGN-PC-00BI62'
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463906/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 660.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 100.7±3.0 kJ/mol
Flash Point: 353.0±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 137.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 8.20
ACD/LogD (pH 5.5): 6.84
ACD/BCF (pH 5.5): 50431.57
ACD/KOC (pH 5.5): 38780.81
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 29.89
ACD/KOC (pH 7.4): 22.99
Polar Surface Area: 105 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 368.2±3.0 cm3

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