ChemSpider 2D Image | (1R,1'R,2'R,3'R,12'S)-5',12'-Dihydroxy-6,6'-dimethoxy-7',21',30'-trimethyl-27'-oxo-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]-22'-yl acetate | C41H44N4O10S

(1R,1'R,2'R,3'R,12'S)-5',12'-Dihydroxy-6,6'-dimethoxy-7',21',30'-trimethyl-27'-oxo-2,3,4,9-tetrahydrospiro[β-carboline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.13,11.02,13.0 4,9.015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate

  • Molecular FormulaC41H44N4O10S
  • Average mass784.874 Da
  • Monoisotopic mass784.277832 Da
  • ChemSpider ID52085889
  • defined stereocentres - 5 of 7 defined stereocentres


More details:






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

(1R,1'R,2'R,3'R,12'S)-5',12'-Dihydroxy-6,6'-dimethoxy-7',21',30'-trimethyl-27'-oxo-2,3,4,9-tetrahydrospiro[β-carboline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacyclo[12.9.6.13,11.02,13.0 4,9.015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate [ACD/IUPAC Name]
497871-47-3 [RN]
Lurbinectedin
UNII:2CN60TN6ZS

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.750
Molar Refractivity: 205.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 117.09
ACD/KOC (pH 5.5): 688.32
ACD/LogD (pH 7.4): 3.86
ACD/BCF (pH 7.4): 502.33
ACD/KOC (pH 7.4): 2952.89
Polar Surface Area: 190 Å2
Polarizability: 81.5±0.5 10-24cm3
Surface Tension: 88.0±5.0 dyne/cm
Molar Volume: 504.9±5.0 cm3

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