ChemSpider 2D Image | Methyl (1S,1'R,2'R,3'S,11'R,12'S,14'R)-5',6,12'-trihydroxy-6',7-dimethoxy-7',21',30'-trimethyl-27'-oxo-3,4-dihydro-2H-spiro[isoquinoline-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]hexaene]-22'-carboxylate | C39H43N3O11S

Methyl (1S,1'R,2'R,3'S,11'R,12'S,14'R)-5',6,12'-trihydroxy-6',7-dimethoxy-7',21',30'-trimethyl-27'-oxo-3,4-dihydro-2H-spiro[isoquinoline-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]hexaene]-22'-carboxylate

  • Molecular FormulaC39H43N3O11S
  • Average mass761.837 Da
  • Monoisotopic mass761.261841 Da
  • ChemSpider ID29215810

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

Methyl (1S,1'R,2'R,3'S,11'R,12'S,14'R)-5',6,12'-trihydroxy-6',7-dimethoxy-7',21',30'-trimethyl-27'-oxo-3,4-dihydro-2H-spiro[isoquinoline-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]hexaene]-22'-carboxylate [ACD/IUPAC Name]
ecteinascidin 743

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: 1.732
Molar Refractivity: 195.7±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 100.19
ACD/KOC (pH 5.5): 832.87
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 151.29
ACD/KOC (pH 7.4): 1257.75
Polar Surface Area: 194 Å2
Polarizability: 77.6±0.5 10-24cm3
Surface Tension: 87.2±5.0 dyne/cm
Molar Volume: 489.3±5.0 cm3

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