ChemSpider 2D Image | (1R,1'R,2'R,3S,3'R,11'S,12'S,14'R)-5',12'-Dihydroxy-3-(hydroxymethyl)-6'-methoxy-7',21',30'-trimethyl-27'-oxo-2,3,4,9-tetrahydrospiro[beta-carboline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacycl o[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,3S,3'R,11'S,12'S,14'R)-5',12'-Dihydroxy-3-(hydroxymethyl)-6'-methoxy-7',21',30'-trimethyl-27'-oxo-2,3,4,9-tetrahydrospiro[β-carboline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacycl o[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate

  • Molecular FormulaC41H44N4O10S
  • Average mass784.874 Da
  • Monoisotopic mass784.277832 Da
  • ChemSpider ID115009603

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1R,1'R,2'R,3S,3'R,11'S,12'S,14'R)-5',12'-Dihydroxy-3-(hydroxymethyl)-6'-methoxy-7',21',30'-trimethyl-27'-oxo-2,3,4,9-tetrahydrospiro[β-carboline-1,26'-[17,19,28]trioxa[24]thia[13,30]diazaheptacycl o[12.9.6.13,11.02,13.04,9.015,23.016,20]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, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.764
Molar Refractivity: 205.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.93
ACD/BCF (pH 5.5): 70.88
ACD/KOC (pH 5.5): 495.47
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 274.15
ACD/KOC (pH 7.4): 1916.49
Polar Surface Area: 201 Å2
Polarizability: 81.4±0.5 10-24cm3
Surface Tension: 92.6±5.0 dyne/cm
Molar Volume: 497.2±5.0 cm3

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