ChemSpider 2D Image | (3R,14cR)-7,9-dihydroxy-2,2,5,12,12-pentamethyl-6-(3-methylbut-2-en-1-yl)-3,4,12,14a-tetrahydro-2H,8H,10aH-3,14c-epoxyoxepino[2',3',4':1,8]naphtho[2,3-f]chromen-8-one | C30H34O6

(3R,14cR)-7,9-dihydroxy-2,2,5,12,12-pentamethyl-6-(3-methylbut-2-en-1-yl)-3,4,12,14a-tetrahydro-2H,8H,10aH-3,14c-epoxyoxepino[2',3',4':1,8]naphtho[2,3-f]chromen-8-one

  • Molecular FormulaC30H34O6
  • Average mass490.587 Da
  • Monoisotopic mass490.235535 Da
  • ChemSpider ID23281711

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

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

(1R,19R)-10,14-Dihydroxy-6,6,16,20,20-pentamethyl-15-(3-methyl-2-buten-1-yl)-7,21,23-trioxahexacyclo[11.8.1.11,19.02,11.03,8.017,22]tricosa-2(11),4,9,13(22),14,16-hexaen-12-on [German] [ACD/IUPAC Name]
(1R,19R)-10,14-Dihydroxy-6,6,16,20,20-pentamethyl-15-(3-methyl-2-buten-1-yl)-7,21,23-trioxahexacyclo[11.8.1.11,19.02,11.03,8.017,22]tricosa-2(11),4,9,13(22),14,16-hexaen-12-one [ACD/IUPAC Name]
(1R,19R)-10,14-Dihydroxy-6,6,16,20,20-pentaméthyl-15-(3-méthyl-2-butén-1-yl)-7,21,23-trioxahexacyclo[11.8.1.11,19.02,11.03,8.017,22]tricosa-2(11),4,9,13(22),14,16-hexaén-12-one [French] [ACD/IUPAC Name]
(3R,14cR)-7,9-dihydroxy-2,2,5,12,12-pentamethyl-6-(3-methylbut-2-en-1-yl)-3,4,12,14a-tetrahydro-2H,8H,10aH-3,14c-epoxyoxepino[2',3',4':1,8]naphtho[2,3-f]chromen-8-one
12H-3,14c-Epoxy-2H,8H-pyrano[2',3':7,8]anthra[9,1-bc]oxepin-8-one, 3,4,10a,14a-tetrahydro-7,9-dihydroxy-2,2,5,12,12-pentamethyl-6-(3-methyl-2-buten-1-yl)-, (3R,14cR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL375049/
kenganthranol D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 686.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 226.6±25.0 °C
Index of Refraction: 1.649
Molar Refractivity: 134.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 8.45
ACD/LogD (pH 5.5): 7.90
ACD/BCF (pH 5.5): 592174.88
ACD/KOC (pH 5.5): 471387.44
ACD/LogD (pH 7.4): 7.87
ACD/BCF (pH 7.4): 552664.06
ACD/KOC (pH 7.4): 439935.72
Polar Surface Area: 85 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 59.4±5.0 dyne/cm
Molar Volume: 370.0±5.0 cm3

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