ChemSpider 2D Image | N-{3-[(3-Amino-3-oxo-1-propen-2-yl)amino]-3-oxo-1-propen-2-yl}-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-2-butanyl]-18-[(2S,3R)-2,3-dihydroxy-2-butanyl]-11-ethylidene-59-hydroxy-8-[(1R)- 1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[ 23.23.9.3~29,35~.1~2,5~.1~12,15~.1~19,22~.1~ | C72H85N19O18S5

N-{3-[(3-Amino-3-oxo-1-propen-2-yl)amino]-3-oxo-1-propen-2-yl}-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-2-butanyl]-18-[(2S,3R)-2,3-dihydroxy-2-butanyl]-11-ethylidene-59-hydroxy-8-[(1R)- 1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[ 23.23.9.329,35.12,5.112,15.119,22.1~

  • Molecular FormulaC72H85N19O18S5
  • Average mass1664.887 Da
  • Monoisotopic mass1663.492310 Da
  • ChemSpider ID24694885

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 17 defined stereocentres

More details:

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

N-{3-[(3-Amino-3-oxo-1-propen-2-yl)amino]-3-oxo-1-propen-2-yl}-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-2-butanyl]-18-[(2S,3R)-2,3-dihydroxy-2-butanyl]-11-ethyliden-59-hydroxy-8-[(1R)-1 ;-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylen-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[23 
.23.9.329,35.12,5.112,15.119,22.1~54 [German] [ACD/IUPAC Name]
N-{3-[(3-Amino-3-oxo-1-propen-2-yl)amino]-3-oxo-1-propen-2-yl}-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-2-butanyl]-18-[(2S,3R)-2,3-dihydroxy-2-butanyl]-11-ethylidene-59-hydroxy-8-[(1R)- ;1-hydroxyethyl]-31-[(1S)-1-hydroxyethyl]-26,40,46-trimethyl-43-methylene-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tetrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadecaazanonacyclo[ 
23.23.9.329,35.12,5.112,15.119,22.1~ [ACD/IUPAC Name]
N-{3-[(3-Amino-3-oxo-1-propén-2-yl)amino]-3-oxo-1-propén-2-yl}-2-[(1R,8S,11Z,18S,25S,26R,37S,40S,46S,53S,59S)-37-[(2S)-2-butanyl]-18-[(2S,3R)-2,3-dihydroxy-2-butanyl]-11-éthylidène-59-hydroxy-8-[(1R)- ;1-hydroxyéthyl]-31-[(1S)-1-hydroxyéthyl]-26,40,46-triméthyl-43-méthylène-6,9,16,23,28,38,41,44,47-nonaoxo-27-oxa-3,13,20,56-tétrathia-7,10,17,24,36,39,42,45,48,52,58,61,62,63,64-pentadécaazanonacyclo[ 
23.23.9.329,35.12,5.112,15.119,22.1~ [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468719/

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: 1.768
Molar Refractivity: 419.4±0.5 cm3
#H bond acceptors: 37
#H bond donors: 18
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: -8.88
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 701 Å2
Polarizability: 166.3±0.5 10-24cm3
Surface Tension: 71.8±7.0 dyne/cm
Molar Volume: 1011.7±7.0 cm3

Click to predict properties on the Chemicalize site


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