ChemSpider 2D Image | (1R,1'R,3'R,11'S,12'S,14'S)-5',12'-Dihydroxy-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 | C40H45N3O11S

(1R,1'R,3'R,11'S,12'S,14'S)-5',12'-Dihydroxy-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[12.9.6.13,11.02,13 .04,9.015,23.016,20]triaconta[4,6,8,15,20,22]hexaen]-22'-yl acetate

  • Molecular FormulaC40H45N3O11S
  • Average mass775.864 Da
  • Monoisotopic mass775.277466 Da
  • ChemSpider ID8388141

  • 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'S,14'S)-5',12'-Dihydroxy-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[12.9.6.13,11.02,13 .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: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.708
Molar Refractivity: 200.5±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 249.54
ACD/KOC (pH 5.5): 1617.82
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 366.14
ACD/KOC (pH 7.4): 2373.76
Polar Surface Area: 183 Å2
Polarizability: 79.5±0.5 10-24cm3
Surface Tension: 80.3±5.0 dyne/cm
Molar Volume: 514.0±5.0 cm3

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