ChemSpider 2D Image | 2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28- dioxa-4-azatricyclo[22.3.1.0~4,9~]octacos-18-en-17-yl]ethyl benzylcarbamate | C51H76N2O14

2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28- dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl benzylcarbamate

  • Molecular FormulaC51H76N2O14
  • Average mass941.154 Da
  • Monoisotopic mass940.529663 Da
  • ChemSpider ID392173

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28- ;dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl benzylcarbamate [ACD/IUPAC Name]
2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-Dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-propen-2-yl}-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-11,28- ;dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-en-17-yl]ethyl-benzylcarbamat [German] [ACD/IUPAC Name]
Benzylcarbamate de 2-[(1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-{(1E)-1-[(1R,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-1-propén-2-yl}-23,25-diméthoxy-13,19,21,27-tétraméthyl-2,3,10 ;,16-tétraoxo-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-én-17-yl]éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(phenylmethyl)-, 2-[(3S,4R,5S,8R,9E,12S,14S,15R,16S,18R,19R,26aS)-1,4,5,6,7,8,11,12,13,14,15,16,17,18,19,20,21,23,24,25,26,26a-docosahydro-5,19-dihydroxy-3-[(E)-2-[(1R,3R,4R)-4-hydrox y-3-methoxycyclohexyl]-1-methylethenyl]-14,16-dimethoxy-4,10,12,18-tetramethyl-1,7,20,21-tetraoxo-15,19-epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclotricosin-8-yl]ethyl ester [ACD/Index Name]
BENZYL-CARBAMIC ACID [8-DEETHYL-ASCOMYCIN-8-YL]ETHYL ESTER
FKA

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.569
Molar Refractivity: 249.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3908.57
ACD/KOC (pH 5.5): 12964.51
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3897.94
ACD/KOC (pH 7.4): 12929.25
Polar Surface Area: 217 Å2
Polarizability: 98.8±0.5 10-24cm3
Surface Tension: 55.8±5.0 dyne/cm
Molar Volume: 761.2±5.0 cm3

Click to predict properties on the Chemicalize site


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