Found 1 result

Search term: FDCKVJFQCNGKCG (Found by InChIKey (skeleton match))
ChemSpider 2D Image | (1S,4S,7S,10S,13S,15R,17R,19S,21R,22R,23S,27R,30S,32R,33R,34S,36S,37S)-21-[(2S)-3-Amino-2-hydroxypropyl]-22-methoxy-15-methyl-9,16-bis(methylene)-2,20,31,35,38,39,40,41-octaoxanonacyclo[25.9.2.1~4,33~ .1~7,10~.1~13,17~.0~4,34~.0~19,23~.0~30,37~.0~32,36~]hentetracontan-25-one | C40H59NO11

(1S,4S,7S,10S,13S,15R,17R,19S,21R,22R,23S,27R,30S,32R,33R,34S,36S,37S)-21-[(2S)-3-Amino-2-hydroxypropyl]-22-methoxy-15-methyl-9,16-bis(methylene)-2,20,31,35,38,39,40,41-octaoxanonacyclo[25.9.2.14,33 .17,10.113,17.04,34.019,23.030,37.032,36]hentetracontan-25-one

  • Molecular FormulaC40H59NO11
  • Average mass729.897 Da
  • Monoisotopic mass729.408813 Da
  • ChemSpider ID32689540

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(1S,4S,7S,10S,13S,15R,17R,19S,21R,22R,23S,27R,30S,32R,33R,34S,36S,37S)-21-[(2S)-3-Amino-2-hydroxypropyl]-22-methoxy-15-methyl-9,16-bis(methylene)-2,20,31,35,38,39,40,41-octaoxanonacyclo[25.9.2.14,33 .17,10.113,17.04,34.019,23.030,37.032,36]hentetracontan-25-one [ACD/IUPAC Name]
(1S,4S,7S,10S,13S,15R,17R,19S,21R,22R,23S,27R,30S,32R,33R,34S,36S,37S)-21-[(2S)-3-Amino-2-hydroxypropyl]-22-methoxy-15-methyl-9,16-dimethylen-2,20,31,35,38,39,40,41-octaoxanonacyclo[25.9.2.14,33.17 ,10.113,17.04,34.019,23.030,37.032,36]hentetracontan-25-on [German] [ACD/IUPAC Name]
(1S,4S,7S,10S,13S,15R,17R,19S,21R,22R,23S,27R,30S,32R,33R,34S,36S,37S)-21-[(2S)-3-Amino-2-hydroxypropyl]-22-méthoxy-15-méthyl-9,16-diméthylène-2,20,31,35,38,39,40,41-octaoxanonacyclo[25.9.2.14,33.1 7,10.113,17.04,34.019,23.030,37.032,36]héntétracontan-25-one [French] [ACD/IUPAC Name]
253128-41-5 [RN]
Eribulin [INN] [Wiki]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.584
Molar Refractivity: 188.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.60
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 4.75
ACD/KOC (pH 7.4): 28.75
Polar Surface Area: 146 Å2
Polarizability: 74.7±0.5 10-24cm3
Surface Tension: 54.8±5.0 dyne/cm
Molar Volume: 563.2±5.0 cm3

Click to predict properties on the Chemicalize site


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