ChemSpider 2D Image | (1E,2S,4R)-2-[(E)-[(2R,3R,4S)-4-[(E)-[(2R)-2-[(E)-[(2R,3R,4R)-1,3-dihydroxy-2,4,6-trimethyl-heptylidene]amino]-1-hydroxy-propylidene]amino]-7-guanidino-1,2,3-trihydroxy-heptylidene]amino]-N-[(3S,6R,7Z,9S,12S,13Z,15R,16Z,18R,19E,21R,22R)-15-(3-guanidinopropyl)-8,14,17,20-tetrahydroxy-18-[(1R)-1-hydroxyethyl]-9-(3-hydroxy-3-imino-propyl)-6-[(R)-(4-hydroxyphenyl)-methoxy-methyl]-12-isobutyl-3,4,10,22-tetramethyl-2,5,11-trioxo-1-oxa-4,7,10,13,16,19-hexazacyclodocosa-7,13,16,19-tetraen-21-yl]-3,4-dimethyl-pentanediimidic acid | C68H116N18O20

(1E,2S,4R)-2-[(E)-[(2R,3R,4S)-4-[(E)-[(2R)-2-[(E)-[(2R,3R,4R)-1,3-dihydroxy-2,4,6-trimethyl-heptylidene]amino]-1-hydroxy-propylidene]amino]-7-guanidino-1,2,3-trihydroxy-heptylidene]amino]-N-[(3S,6R,7Z,9S,12S,13Z,15R,16Z,18R,19E,21R,22R)-15-(3-guanidinopropyl)-8,14,17,20-tetrahydroxy-18-[(1R)-1-hydroxyethyl]-9-(3-hydroxy-3-imino-propyl)-6-[(R)-(4-hydroxyphenyl)-methoxy-methyl]-12-isobutyl-3,4,10,22-tetramethyl-2,5,11-trioxo-1-oxa-4,7,10,13,16,19-hexazacyclodocosa-7,13,16,19-tetraen-21-yl]-3,4-dimethyl-pentanediimidic acid

  • Molecular FormulaC68H116N18O20
  • Average mass1505.757 Da
  • Monoisotopic mass1504.861328 Da
  • ChemSpider ID21431290

  • defined stereocentres - 19 of 20 defined stereocentres

More details:

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1521.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 246.3±3.0 kJ/mol
Flash Point: 873.9±37.1 °C
Index of Refraction: 1.626
Molar Refractivity: 376.1±0.5 cm3
#H bond acceptors: 38
#H bond donors: 25
#Freely Rotating Bonds: 36
#Rule of 5 Violations: 3
ACD/LogP: -2.97
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: 650 Å2
Polarizability: 149.1±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 1063.0±7.0 cm3

Click to predict properties on the Chemicalize site


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