ChemSpider 2D Image | 5-epi-Verruculogen | C27H33N3O7

5-epi-Verruculogen

  • Molecular FormulaC27H33N3O7
  • Average mass511.567 Da
  • Monoisotopic mass511.231842 Da
  • ChemSpider ID7982166

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(5S,10S,10aR,14aS,15bS)-10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propen-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluoren-11,15(2H ,13H)-dion [German] [ACD/IUPAC Name]
(5S,10S,10aR,14aS,15bS)-10,10a-Dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propen-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2 H,13H)-dione [ACD/IUPAC Name]
(5S,10S,10aR,14aS,15bS)-10,10a-Dihydroxy-7-méthoxy-2,2-diméthyl-5-(2-méthyl-1-propén-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indéno[5,6-b]fluorène-11,15(2 H,13H)-dione [French] [ACD/IUPAC Name]
5-epi-Verruculogen
5H,12H-3,4-Dioxa-5a,11a,15a-triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propen-1-yl)-, (5S,10S,10aR ,14aS,15bS)- [ACD/Index Name]
(5S,10S,10aR,14aS,15bS)-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione
5H,12H-3,4-dioxa-5a,11a,15a-triazacyclooct[lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione, 1,10,10a,14,14a,15b-hexahydro-10,10a-dihydroxy-7-methoxy-2,2-dimethyl-5-(2-methyl-1-propen-1-yl)-, (5S,10S,10aR,14aS,15bS)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL463268/

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

Density: 1.5±0.1 g/cm3
Boiling Point: 738.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 400.3±32.9 °C
Index of Refraction: 1.691
Molar Refractivity: 131.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.73
ACD/BCF (pH 5.5): 69.90
ACD/KOC (pH 5.5): 727.61
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 69.86
ACD/KOC (pH 7.4): 727.13
Polar Surface Area: 114 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 342.9±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement