ChemSpider 2D Image | (6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,24-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiobutanooxymethano)[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate | C40H45N3O11S

(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,24-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiobutanooxymethano)[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate

  • Molecular FormulaC40H45N3O11S
  • Average mass775.864 Da
  • Monoisotopic mass775.277466 Da
  • ChemSpider ID16736970
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(1R,1'R,2'R,3'R,11'S,12'S,14'R)-5',6,12'-Trihydroxy-6',7-dimethoxy-7',21',31'-trimethyl-28'-oxo-3,4-dihydro-2H-spiro[isochinolin-1,27'-[17,19,29]trioxa[24]thia[13,31]diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta[4,6,8,15,20,22]hexaen]-22'-ylacetat
(1R,1'R,2'R,3'R,11'S,12'S,14'R)-5',6,12'-Trihydroxy-6',7-dimethoxy-7',21',31'-trimethyl-28'-oxo-3,4-dihydro-2H-spiro[isoquinoline-1,27'-[17,19,29]trioxa[24]thia[13,31]diazaheptacyclo[12.9.7.13,11.0 2,13.04,9.015,23.016,20]hentriaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate [ACD/IUPAC Name]
(1R,1'R,2'R,3'R,11'S,12'S,14'R)-5',6,12'-Trihydroxy-6',7-dimethoxy-7',21',31'-trimethyl-28'-oxo-3,4-dihydro-2H-spiro[isoquinoline-1,27'-[17,19,29]trioxa[24]thia[13,31]diazaheptacyclo[12.9.7.13,11.02,13.04,9.015,23.016,20]hentriaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate
(6R,6aR,7R,13S,14S,16R,20R)-6',8,14-trihydroxy-7',9-dimethoxy-4,10,24-trimethyl-19-oxo-3',4',6,7,12,13,14,16-octahydro-2'H,6aH-spiro[7,13-epimino-6,16-(epithiobutanooxymethano)[1,3]dioxolo[7,8]isoquino[3,2-b][3]benzazocine-20,1'-isoquinolin]-5-yl acetate

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

Ect 743 [DBID]
Et 743 [DBID]
NSC 648766 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.724
Molar Refractivity: 200.3±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 41.93
ACD/KOC (pH 5.5): 392.36
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 99.08
ACD/KOC (pH 7.4): 927.23
Polar Surface Area: 194 Å2
Polarizability: 79.4±0.5 10-24cm3
Surface Tension: 85.2±5.0 dyne/cm
Molar Volume: 505.3±5.0 cm3

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