ChemSpider 2D Image | 5',12'-Dihydroxy-22'-[(1-hydroxyvinyl)oxy]-6,6'-dimethoxy-7',21',30'-trimethyl-2,3,4,9-tetrahydrospiro[beta-carboline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.1~3,11~.0~2,13~.0~4,9~ .0~15,23~.0~16,20~]triaconta[4,6,8,15,20,22]hexaen]-27'-one | C41H44N4O10S

5',12'-Dihydroxy-22'-[(1-hydroxyvinyl)oxy]-6,6'-dimethoxy-7',21',30'-trimethyl-2,3,4,9-tetrahydrospiro[β-carboline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.13,11.02,13.04,9 .015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-27'-one

  • Molecular FormulaC41H44N4O10S
  • Average mass784.874 Da
  • Monoisotopic mass784.277832 Da
  • ChemSpider ID95639327

More details:

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

5',12'-Dihydroxy-22'-[(1-hydroxyvinyl)oxy]-6,6'-dimethoxy-7',21',30'-trimethyl-2,3,4,9-tetrahydrospiro[β-carboline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.13,11.02,13.04,9 .015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-27'-one [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.763
Molar Refractivity: 206.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 4
ACD/LogP: 5.17
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 317.47
ACD/KOC (pH 5.5): 1407.78
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1318.27
ACD/KOC (pH 7.4): 5845.77
Polar Surface Area: 193 Å2
Polarizability: 81.9±0.5 10-24cm3
Surface Tension: 90.5±5.0 dyne/cm
Molar Volume: 500.5±5.0 cm3

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