ChemSpider 2D Image | (1R,1'R,3'R,11'S,12'R,14'S)-12'-Cyano-5'-hydroxy-6,6',7-trimethoxy-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]hexaen]-22'-yl acetate | C41H44N4O10S

(1R,1'R,3'R,11'S,12'R,14'S)-12'-Cyano-5'-hydroxy-6,6',7-trimethoxy-7',21',30'-trimethyl-27'-oxo-3,4-dihydro-2H-spiro[isoquinoline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.13,11.0 2,13.04,9.015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate

  • Molecular FormulaC41H44N4O10S
  • Average mass784.874 Da
  • Monoisotopic mass784.277832 Da
  • ChemSpider ID8345029
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(1R,1'R,3'R,11'S,12'R,14'S)-12'-Cyano-5'-hydroxy-6,6',7-trimethoxy-7',21',30'-trimethyl-27'-oxo-3,4-dihydro-2H-spiro[isoquinoline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.13,11.0 2,13.04,9.015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate [ACD/IUPAC Name]

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: 1.701
Molar Refractivity: 203.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.95
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 442.70
ACD/KOC (pH 5.5): 2648.09
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 487.07
ACD/KOC (pH 7.4): 2913.50
Polar Surface Area: 187 Å2
Polarizability: 80.7±0.5 10-24cm3
Surface Tension: 79.4±5.0 dyne/cm
Molar Volume: 526.2±5.0 cm3

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