ChemSpider 2D Image | (10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.0~5,18~.0~6,11~]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,1 3,25,32-tetraoxaheptacyclo[25.8.0.0~2,7~.0~15,20~.0~21,30~.0~24,29~.0~28,33~]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone | C48H28O30

(10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,1 3,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone

  • Molecular FormulaC48H28O30
  • Average mass1084.718 Da
  • Monoisotopic mass1084.066528 Da
  • ChemSpider ID23339998

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,1 
3,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaen-8,14,26,31-tetron [German] [ACD/IUPAC Name]
(10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,1 
3,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone [ACD/IUPAC Name]
(10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatétracyclo[13.3.1.05,18.06,11]nonadéca-1(18),2,4,6,8,10-hexaén-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undécahydroxy-9,1 
3,25,32-tétraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodécaène-8,14,26,31-tétrone [French] [ACD/IUPAC Name]
(10R,11R)-10-[(14S,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1(18),2,4,6,8,10-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(35),2,4,6,15,17,19,21,23,27,29,33-dodecaene-8,14,26,31-tetrone (non-preferred name)
(11R,12R)-12-[(14S,15R,19R)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6(11),7,9-hexaen-14-yl]-3,4,5,11,17,18,19,22,23,34,35-undecahydroxy-9,13,25,32-tetraoxaheptacyclo[25.8.0.02,7.015,20.021,30.024,29.028,33]pentatriaconta-1(27),2,4,6,15(20),16,18,21,23,28(33),29,34-dodecaene-8,14,26,31-tetrone
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL505828/
punicacortein C

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.915
Molar Refractivity: 239.5±0.3 cm3
#H bond acceptors: 30
#H bond donors: 18
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 1.20
ACD/LogD (pH 5.5): -2.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 522 Å2
Polarizability: 94.9±0.5 10-24cm3
Surface Tension: 158.8±3.0 dyne/cm
Molar Volume: 509.0±3.0 cm3

Click to predict properties on the Chemicalize site


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