ChemSpider 2D Image | (2S)-1-{[(3R,4E,6S,7E,9S,10E,13E,15S)-12-[(2S)-2-Butanyl]-5,8,11,14-tetrahydroxy-15-(4-hydroxybenzyl)-6-(2-hydroxy-2-iminoethyl)-9-(3-hydroxy-3-iminopropyl)-16-methyl-17-oxo-1-thia-4,7,10,13,16-pentaa zacycloicosa-4,7,10,13-tetraen-3-yl]carbonyl}-N-{(2S)-1-hydroxy-1-[(2-hydroxy-2-iminoethyl)imino]-4-methyl-2-pentanyl}-2-pyrrolidinecarboximidic acid | C45H69N11O12S

(2S)-1-{[(3R,4E,6S,7E,9S,10E,13E,15S)-12-[(2S)-2-Butanyl]-5,8,11,14-tetrahydroxy-15-(4-hydroxybenzyl)-6-(2-hydroxy-2-iminoethyl)-9-(3-hydroxy-3-iminopropyl)-16-methyl-17-oxo-1-thia-4,7,10,13,16-pentaa zacycloicosa-4,7,10,13-tetraen-3-yl]carbonyl}-N-{(2S)-1-hydroxy-1-[(2-hydroxy-2-iminoethyl)imino]-4-methyl-2-pentanyl}-2-pyrrolidinecarboximidic acid

  • Molecular FormulaC45H69N11O12S
  • Average mass988.161 Da
  • Monoisotopic mass987.484802 Da
  • ChemSpider ID57642210

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2S)-1-{[(3R,4E,6S,7E,9S,10E,13E,15S)-12-[(2S)-2-Butanyl]-5,8,11,14-tetrahydroxy-15-(4-hydroxybenzyl)-6-(2-hydroxy-2-iminoethyl)-9-(3-hydroxy-3-iminopropyl)-16-methyl-17-oxo-1-thia-4,7,10,13,16-pentaa zacycloicosa-4,7,10,13-tetraen-3-yl]carbonyl}-N-{(2S)-1-hydroxy-1-[(2-hydroxy-2-iminoethyl)imino]-4-methyl-2-pentanyl}-2-pyrrolidincarboximidsäure [German] [ACD/IUPAC Name]
(2S)-1-{[(3R,4E,6S,7E,9S,10E,13E,15S)-12-[(2S)-2-Butanyl]-5,8,11,14-tetrahydroxy-15-(4-hydroxybenzyl)-6-(2-hydroxy-2-iminoethyl)-9-(3-hydroxy-3-iminopropyl)-16-methyl-17-oxo-1-thia-4,7,10,13,16-pentaa zacycloicosa-4,7,10,13-tetraen-3-yl]carbonyl}-N-{(2S)-1-hydroxy-1-[(2-hydroxy-2-iminoethyl)imino]-4-methyl-2-pentanyl}-2-pyrrolidinecarboximidic acid [ACD/IUPAC Name]
2-Pyrrolidinecarboximidic acid, N-[(1S)-1-[hydroxy[(2-hydroxy-2-iminoethyl)imino]methyl]-3-methylbutyl]-1-[[(3R,4E,6S,7E,9S,10E,13E,15S)-5,8,11,14-tetrahydroxy-6-(2-hydroxy-2-iminoethyl)-9-(3-hydroxy- 3-iminopropyl)-15-[(4-hydroxyphenyl)methyl]-16-methyl-12-[(1S)-1-methylpropyl]-17-oxo-1-thia-4,7,10,13,16-pentaazacycloeicosa-4,7,10,13-tetraen-3-yl]carbonyl]-, (2S)- [ACD/Index Name]
Acide (2S)-1-{[(3R,4E,6S,7E,9S,10E,13E,15S)-12-[(2S)-2-butanyl]-5,8,11,14-tétrahydroxy-15-(4-hydroxybenzyl)-6-(2-hydroxy-2-iminoéthyl)-9-(3-hydroxy-3-iminopropyl)-16-méthyl-17-oxo-1-thia-4,7,10,13,16- pentaazacycloicosa-4,7,10,13-tétraén-3-yl]carbonyl}-N-{(2S)-1-hydroxy-1-[(2-hydroxy-2-iminoéthyl)imino]-4-méthyl-2-pentanyl}-2-pyrrolidinecarboximidique [French] [ACD/IUPAC 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: 1236.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 192.9±3.0 kJ/mol
Flash Point: 701.6±37.1 °C
Index of Refraction: 1.654
Molar Refractivity: 251.4±0.5 cm3
#H bond acceptors: 23
#H bond donors: 13
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -2.27
ACD/LogD (pH 5.5): -4.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 414 Å2
Polarizability: 99.7±0.5 10-24cm3
Surface Tension: 60.9±7.0 dyne/cm
Molar Volume: 685.9±7.0 cm3

Click to predict properties on the Chemicalize site


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