ChemSpider 2D Image | cyclotheonamide A | C36H45N9O8

cyclotheonamide A

  • Molecular FormulaC36H45N9O8
  • Average mass731.798 Da
  • Monoisotopic mass731.339111 Da
  • ChemSpider ID4450240
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:



Featured data source



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

[S(E)]-3-[[4-Amino-5-(4-hydroxyphenyl)-1-oxo-2-pentenyl]amino]-N-formyl-L-alanyl-L-prolyl-N6-(aminoiminomethyl)-2-oxo-L-3,6-diaminohexanoyl-D-phenylalaninecyclic(4®1)-peptide
1-{3-[(3S,7R,10S,11E,16S,21aS)-7-benzyl-16-(formylamino)-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}guanidine
1-{3-[(3S,7R,10S,11E,16S,21aS)-7-Benzyl-16-formamido-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclo nonadecin-3-yl]propyl}guanidin [German] [ACD/IUPAC Name]
1-{3-[(3S,7R,10S,11E,16S,21aS)-7-Benzyl-16-formamido-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclo nonadecin-3-yl]propyl}guanidine [ACD/IUPAC Name]
1-{3-[(3S,7R,10S,11E,16S,21aS)-7-Benzyl-16-formamido-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadécahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclo nonadécin-3-yl]propyl}guanidine [French] [ACD/IUPAC Name]
1-{3-[(3S,7R,10S,11E,16S,21aS)-7-Benzyl-16-formamido-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}guanidine
129033-04-1 [RN]
cyclotheonamide A
Guanidine, N-[3-[(3S,7R,10S,11E,16S,21aS)-16-(formylamino)-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-7-(phenylmethyl)-1H-pyrrolo[2 ,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl]- [ACD/Index Name]
guanidine, N-[3-[(3S,7R,10S,11E,16S,21aS)-16-(formylamino)-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-10-[(4-hydroxyphenyl)methyl]-1,4,5,8,13,17-hexaoxo-7-(phenylmethyl)-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl]-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2Y1TEH8EW7 [DBID]
MS 1144 [DBID]
UNII:2Y1TEH8EW7 [DBID]
UNII-2Y1TEH8EW7 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.678
Molar Refractivity: 191.2±0.5 cm3
#H bond acceptors: 17
#H bond donors: 10
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -4.68
ACD/LogD (pH 5.5): -5.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 265 Å2
Polarizability: 75.8±0.5 10-24cm3
Surface Tension: 64.6±7.0 dyne/cm
Molar Volume: 507.1±7.0 cm3

Click to predict properties on the Chemicalize site






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