ChemSpider 2D Image | 2-{[(1E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-{[(E)-hydroxy{1-[(Z)-hydroxy(5-hydroxy-1,3-dihydro-2H-pyrrol-2-ylidene)methyl]-2-pyrrolidinylidene}methyl]amino}-1-propen-1-yl]amino}-1-hydroxy-1-hexen-1-yl]a mino}-N-{(5Z,7Z,10Z,13Z,16E,19Z)-5-[amino(hydroxy)methylene]-17-benzyl-14-sec-butyl-7,10,13,16,19-pentahydroxy-8-isobutyl-2-thia-6,9,12,15,18-pentaazahenicosa-7,10,13,16,19-pentaen-20-yl}-4,4-dihydrox y-3-butenamide | C54H85N13O15S

2-{[(1E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-{[(E)-hydroxy{1-[(Z)-hydroxy(5-hydroxy-1,3-dihydro-2H-pyrrol-2-ylidene)methyl]-2-pyrrolidinylidene}methyl]amino}-1-propen-1-yl]amino}-1-hydroxy-1-hexen-1-yl]a mino}-N-{(5Z,7Z,10Z,13Z,16E,19Z)-5-[amino(hydroxy)methylene]-17-benzyl-14-sec-butyl-7,10,13,16,19-pentahydroxy-8-isobutyl-2-thia-6,9,12,15,18-pentaazahenicosa-7,10,13,16,19-pentaen-20-yl}-4,4-dihydrox y-3-butenamide

  • Molecular FormulaC54H85N13O15S
  • Average mass1188.396 Da
  • Monoisotopic mass1187.600830 Da
  • ChemSpider ID95755722

More details:

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

2-{[(1E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-{[(E)-hydroxy{1-[(Z)-hydroxy(5-hydroxy-1,3-dihydro-2H-pyrrol-2-yliden)methyl]-2-pyrrolidinyliden}methyl]amino}-1-propen-1-yl]amino}-1-hydroxy-1-hexen-1-yl]ami no}-N-{(5Z,7Z,10Z,13Z,16E,19Z)-5-[amino(hydroxy)methylen]-17-benzyl-14-sec-butyl-7,10,13,16,19-pentahydroxy-8-isobutyl-2-thia-6,9,12,15,18-pentaazahenicosa-7,10,13,16,19-pentaen-20-yl}-4,4-dihydroxy-3 -butenamid [German] [ACD/IUPAC Name]
2-{[(1E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-{[(E)-hydroxy{1-[(Z)-hydroxy(5-hydroxy-1,3-dihydro-2H-pyrrol-2-ylidene)methyl]-2-pyrrolidinylidene}methyl]amino}-1-propen-1-yl]amino}-1-hydroxy-1-hexen-1-yl]a mino}-N-{(5Z,7Z,10Z,13Z,16E,19Z)-5-[amino(hydroxy)methylene]-17-benzyl-14-sec-butyl-7,10,13,16,19-pentahydroxy-8-isobutyl-2-thia-6,9,12,15,18-pentaazahenicosa-7,10,13,16,19-pentaen-20-yl}-4,4-dihydrox y-3-butenamide [ACD/IUPAC Name]
2-{[(1E)-6-Amino-2-{[(1Z)-1,3-dihydroxy-2-{[(E)-hydroxy{1-[(Z)-hydroxy(5-hydroxy-1,3-dihydro-2H-pyrrol-2-ylidène)méthyl]-2-pyrrolidinylidène}méthyl]amino}-1-propén-1-yl]amino}-1-hydroxy-1-hexén-1-yl]a mino}-N-{(5Z,7Z,10Z,13Z,16E,19Z)-5-[amino(hydroxy)méthylène]-17-benzyl-14-sec-butyl-7,10,13,16,19-pentahydroxy-8-isobutyl-2-thia-6,9,12,15,18-pentaazahénicosa-7,10,13,16,19-pentaén-20-yl}-4,4-dihydrox y-3-buténamide [French] [ACD/IUPAC Name]
3-Butenamide, 2-[[(1E)-6-amino-2-[[(1Z)-2-[[(E)-[1-[(Z)-(1,3-dihydro-5-hydroxy-2H-pyrrol-2-ylidene)hydroxymethyl]-2-pyrrolidinylidene]hydroxymethyl]amino]-1,3-dihydroxy-1-propen-1-yl]amino]-1-hydroxy- 1-hexen-1-yl]amino]-N-[(1Z,4E,7Z,10Z,13Z,16Z)-16-(aminohydroxymethylene)-2,5,8,11,14-pentahydroxy-1-methyl-7-(1-methylpropyl)-13-(2-methylpropyl)-4-(phenylmethyl)-19-thia-3,6,9,12,15-pentaazaeicosa-1, 4,7,10,13-pentaen-1-yl]-4,4-dihydroxy- [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: 1396.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 222.1±3.0 kJ/mol
Flash Point: 798.2±34.3 °C
Index of Refraction: 1.683
Molar Refractivity: 317.2±0.3 cm3
#H bond acceptors: 28
#H bond donors: 28
#Freely Rotating Bonds: 34
#Rule of 5 Violations: 3
ACD/LogP: -0.31
ACD/LogD (pH 5.5): -9.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 501 Å2
Polarizability: 125.8±0.5 10-24cm3
Surface Tension: 79.5±3.0 dyne/cm
Molar Volume: 836.9±3.0 cm3

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