ChemSpider 2D Image | Nocathiacin I | C61H60N14O18S5

Nocathiacin I

  • Molecular FormulaC61H60N14O18S5
  • Average mass1437.537 Da
  • Monoisotopic mass1436.281372 Da
  • ChemSpider ID10190178
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres


More details:






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

N-(3-Amino-3-oxo-1-propen-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethyliden)-16,19,26,31,42,46-hexaoxo-30-{[2,4,6-tridesoxy-4-(dimethylamino)-3-C-methyl- ;α-L-lyxo-hexopyranosyl]oxy}-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapen taconta-2(57),4,6,8,10,12(56),14,22(55),24,3 [German] [ACD/IUPAC Name]
N-(3-Amino-3-oxo-1-propen-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-9,52-dihydroxy-18-[(1R)-1-hydroxyethyl]-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-30-{[2,4,6-trideoxy-4-(dimethylamino)-3-C-methyl- ;α-L-lyxo-hexopyranosyl]oxy}-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decaazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapen taconta-2(57),4,6,8,10,12(56),14,22(55),24,3 [ACD/IUPAC Name]
N-(3-Amino-3-oxo-1-propén-2-yl)-2-[(1S,18S,21E,28S,29S,30S)-9,52-dihydroxy-18-[(1R)-1-hydroxyéthyl]-21-(1-méthoxyéthylidène)-16,19,26,31,42,46-hexaoxo-30-{[2,4,6-tridésoxy-4-(diméthylamino)-3-C-méthyl ;-α-L-lyxo-hexopyranosyl]oxy}-32,43,54-trioxa-3,13,23,49-tétrathia-7,17,20,27,45,51,52,55,56,57-décaazadécacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptape ntaconta-2(57),4,6,8,10,12(56),14,22(55),24, [French] [ACD/IUPAC Name]
Nocathiacin I
MJ347-81F4 A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.817
Molar Refractivity: 353.2±0.5 cm3
#H bond acceptors: 32
#H bond donors: 11
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 2.19
ACD/LogD (pH 5.5): -1.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 586 Å2
Polarizability: 140.0±0.5 10-24cm3
Surface Tension: 79.7±7.0 dyne/cm
Molar Volume: 813.2±7.0 cm3

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