ChemSpider 2D Image | (4S,4aS,5aS,6S,12aR)-N-({4-[N-(Diaminomethylene)carbamimidoyl]-1-piperazinyl}methyl)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxam ide | C29H38N8O8

(4S,4aS,5aS,6S,12aR)-N-({4-[N-(Diaminomethylene)carbamimidoyl]-1-piperazinyl}methyl)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxam ide

  • Molecular FormulaC29H38N8O8
  • Average mass626.661 Da
  • Monoisotopic mass626.281250 Da
  • ChemSpider ID58190541

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(4S,4aS,5aS,6S,12aR)-N-({4-[N-(Diaminomethylen)carbamimidoyl]-1-piperazinyl}methyl)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracencarboxamid [German] [ACD/IUPAC Name]
(4S,4aS,5aS,6S,12aR)-N-({4-[N-(Diaminomethylene)carbamimidoyl]-1-piperazinyl}methyl)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tetracenecarboxam ide [ACD/IUPAC Name]
(4S,4aS,5aS,6S,12aR)-N-({4-[N-(Diaminométhylène)carbamimidoyl]-1-pipérazinyl}méthyl)-4-(diméthylamino)-1,6,10,11,12a-pentahydroxy-6-méthyl-3,12-dioxo-3,4,4a,5,5a,6,12,12a-octahydro-2-tétracènecarboxam ide [French] [ACD/IUPAC Name]
2-Naphthacenecarboxamide, N-[[4-[[(diaminomethylene)amino]iminomethyl]-1-piperazinyl]methyl]-4-(dimethylamino)-3,4,4a,5,5a,6,12,12a-octahydro-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-, (4S,4aS,5 aS,6S,12aR)- [ACD/Index Name]
16545-11-2 [RN]
2-Naphthacenecarboxamide,N-[[4-[amino[(aminoiminomethyl)imino]methyl]-1-piperazinyl]methyl]-4-(dimethylamino)-1,4,4a,5,5a,6,11,12a-octahydro-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-,(4S,4aS,5aS
guamecycline [INN]
Xanthomycin A

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.763
Molar Refractivity: 154.5±0.5 cm3
#H bond acceptors: 16
#H bond donors: 11
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -1.34
ACD/LogD (pH 5.5): -4.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 262 Å2
Polarizability: 61.2±0.5 10-24cm3
Surface Tension: 79.1±7.0 dyne/cm
Molar Volume: 374.2±7.0 cm3

Click to predict properties on the Chemicalize site


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