ChemSpider 2D Image | (1'R,2R,2'S,6S,24as)-17-fluoro-6-(1-methyl-2-oxopiperidine-3-carboxamido)-19,19-dioxido-5,21,24-trioxo-2'-vinyl-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24a-octadecahydrospiro[benzo[S]pyrrolo[2,1-g][1,2,5,8,18]thiatetraazacycloicosine-22,1'-cyclopr | C42H51F2N7O9S

(1'R,2R,2'S,6S,24as)-17-fluoro-6-(1-methyl-2-oxopiperidine-3-carboxamido)-19,19-dioxido-5,21,24-trioxo-2'-vinyl-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24a-octadecahydrospiro[benzo[S]pyrrolo[2,1-g][1,2,5,8,18]thiatetraazacycloicosine-22,1'-cyclopr

  • Molecular FormulaC42H51F2N7O9S
  • Average mass867.958 Da
  • Monoisotopic mass867.343689 Da
  • ChemSpider ID26326783

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1'R,2R,2'S,6S,24as)-17-fluoro-6-(1-methyl-2-oxopiperidine-3-carboxamido)-19,19-dioxido-5,21,24-trioxo-2'-vinyl-1,2,3,5,6,7,8,9,10,11,12,13,14,20,21,23,24,24a-octadecahydrospiro[benzo[S]pyrrolo[2,1-g][1,2,5,8,18]thiatetraazacycloicosine-22,1'-cyclopr
(1R,2S,2'R,6'S,24a'S)-17'-Fluoro-6'-({[(3S)-1-methyl-2-oxo-3-piperidinyl]carbonyl}amino)-19',19'-dioxido-5',21',24'-trioxo-2-vinyl-1',2',3',5',6',7',8',9',10',11',12',13',14',20',21',23',24',24a'-octa decahydrospiro[cyclopropane-1,22'-pyrrolo[2,1-g][1,2,5,8,18]benzothiatetraazacycloicosin]-2'-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate [ACD/IUPAC Name]
2H-Isoindole-2-carboxylic acid, 4-fluoro-1,3-dihydro-, (1R,2S,2'R,6'S,24a'S)-2-ethenyl-17'-fluoro-1',2',3',5',6',7',8',9',10',11',12',13',14',20',21',23',24',24'a-octadecahydro-6'-[[[(3S)-1-methyl-2-o xo-3-piperidinyl]carbonyl]amino]-19',19'-dioxido-5',21',24'-trioxospiro[cyclopropane-1,22'-[22H]pyrrolo[2,1-g][1,2,5,8,18]benzothiatetraazacycloeicosin]-2'-yl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.644
Molar Refractivity: 217.6±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.43
ACD/BCF (pH 5.5): 4.99
ACD/KOC (pH 5.5): 71.75
ACD/LogD (pH 7.4): 0.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.31
Polar Surface Area: 212 Å2
Polarizability: 86.3±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 601.1±5.0 cm3

Click to predict properties on the Chemicalize site


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