ChemSpider 2D Image | 1-[(4Z)-4-{[(Z)-{1-[(Z)-[(9E,12E,15E,18E)-10-[(2Z)-3-Amino-3-hydroxy-2-propen-1-yl]-7-[(Z)-2-amino-2-hydroxyvinyl]-13-benzyl-9,12,15,18-tetrahydroxy-16-(4-hydroxybenzyl)-6-oxo-1,2-dithia-5,8,11,14,17- pentaazacycloicosa-9,12,15,18-tetraen-4-ylidene](hydroxy)methyl]-2-pyrrolidinylidene}(hydroxy)methyl]amino}-5-{[(Z)-2-amino-2-hydroxyvinyl]amino}-5-hydroxy-4-penten-1-yl]guanidine | C46H64N14O12S2

1-[(4Z)-4-{[(Z)-{1-[(Z)-[(9E,12E,15E,18E)-10-[(2Z)-3-Amino-3-hydroxy-2-propen-1-yl]-7-[(Z)-2-amino-2-hydroxyvinyl]-13-benzyl-9,12,15,18-tetrahydroxy-16-(4-hydroxybenzyl)-6-oxo-1,2-dithia-5,8,11,14,17- pentaazacycloicosa-9,12,15,18-tetraen-4-ylidene](hydroxy)methyl]-2-pyrrolidinylidene}(hydroxy)methyl]amino}-5-{[(Z)-2-amino-2-hydroxyvinyl]amino}-5-hydroxy-4-penten-1-yl]guanidine

  • Molecular FormulaC46H64N14O12S2
  • Average mass1069.217 Da
  • Monoisotopic mass1068.427002 Da
  • ChemSpider ID95656584

  • Double-bond stereo - Double-bond stereo

More details:

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

1-[(4Z)-4-{[(Z)-{1-[(Z)-[(9E,12E,15E,18E)-10-[(2Z)-3-Amino-3-hydroxy-2-propen-1-yl]-7-[(Z)-2-amino-2-hydroxyvinyl]-13-benzyl-9,12,15,18-tetrahydroxy-16-(4-hydroxybenzyl)-6-oxo-1,2-dithia-5,8,11,14,17- pentaazacycloicosa-9,12,15,18-tetraen-4-yliden](hydroxy)methyl]-2-pyrrolidinyliden}(hydroxy)methyl]amino}-5-{[(Z)-2-amino-2-hydroxyvinyl]amino}-5-hydroxy-4-penten-1-yl]guanidin [German] [ACD/IUPAC Name]
1-[(4Z)-4-{[(Z)-{1-[(Z)-[(9E,12E,15E,18E)-10-[(2Z)-3-Amino-3-hydroxy-2-propen-1-yl]-7-[(Z)-2-amino-2-hydroxyvinyl]-13-benzyl-9,12,15,18-tetrahydroxy-16-(4-hydroxybenzyl)-6-oxo-1,2-dithia-5,8,11,14,17- pentaazacycloicosa-9,12,15,18-tetraen-4-ylidene](hydroxy)methyl]-2-pyrrolidinylidene}(hydroxy)methyl]amino}-5-{[(Z)-2-amino-2-hydroxyvinyl]amino}-5-hydroxy-4-penten-1-yl]guanidine [ACD/IUPAC Name]
1-[(4Z)-4-{[(Z)-{1-[(Z)-[(9E,12E,15E,18E)-10-[(2Z)-3-Amino-3-hydroxy-2-propén-1-yl]-7-[(Z)-2-amino-2-hydroxyvinyl]-13-benzyl-9,12,15,18-tétrahydroxy-16-(4-hydroxybenzyl)-6-oxo-1,2-dithia-5,8,11,14,17- pentaazacycloicosa-9,12,15,18-tétraén-4-ylidène](hydroxy)méthyl]-2-pyrrolidinylidène}(hydroxy)méthyl]amino}-5-{[(Z)-2-amino-2-hydroxyvinyl]amino}-5-hydroxy-4-pentén-1-yl]guanidine [French] [ACD/IUPAC Name]
Guanidine, N-[(4Z)-5-[[(Z)-2-amino-2-hydroxyethenyl]amino]-4-[[(Z)-[1-[(Z)-[(9E,12E,15E,18E)-7-[(Z)-2-amino-2-hydroxyethenyl]-10-[(2Z)-3-amino-3-hydroxy-2-propen-1-yl]-9,12,15,18-tetrahydroxy-16-[(4-h ydroxyphenyl)methyl]-6-oxo-13-(phenylmethyl)-1,2-dithia-5,8,11,14,17-pentaazacycloeicosa-9,12,15,18-tetraen-4-ylidene]hydroxymethyl]-2-pyrrolidinylidene]hydroxymethyl]amino]-5-hydroxy-4-penten-1-yl]- [ACD/Index Name]

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: 1.713
Molar Refractivity: 268.2±0.5 cm3
#H bond acceptors: 26
#H bond donors: 28
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: -2.99
ACD/LogD (pH 5.5): -8.69
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 518 Å2
Polarizability: 106.3±0.5 10-24cm3
Surface Tension: 74.0±7.0 dyne/cm
Molar Volume: 684.0±7.0 cm3

Click to predict properties on the Chemicalize site


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