ChemSpider 2D Image | (2Z,4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-6,10,11,12a-tetrahydroxy-2-{hydroxy[(1-pyrrolidinylmethyl)amino]methylene}-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione | C27H33N3O8

(2Z,4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-6,10,11,12a-tetrahydroxy-2-{hydroxy[(1-pyrrolidinylmethyl)amino]methylene}-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione

  • Molecular FormulaC27H33N3O8
  • Average mass527.566 Da
  • Monoisotopic mass527.226746 Da
  • ChemSpider ID4445374
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(2Z,4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-6,10,11,12a-tetrahydroxy-2-{hydroxy[(1-pyrrolidinylmethyl)amino]methylen}-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracentrion [German] [ACD/IUPAC Name]
(2Z,4S,4aS,5aS,6S,12aS)-4-(Dimethylamino)-6,10,11,12a-tetrahydroxy-2-{hydroxy[(1-pyrrolidinylmethyl)amino]methylene}-6-methyl-4a,5a,6,12a-tetrahydro-1,3,12(2H,4H,5H)-tetracenetrione [ACD/IUPAC Name]
(2Z,4S,4aS,5aS,6S,12aS)-4-(Diméthylamino)-6,10,11,12a-tétrahydroxy-2-{hydroxy[(1-pyrrolidinylméthyl)amino]méthylène}-6-méthyl-4a,5a,6,12a-tétrahydro-1,3,12(2H,4H,5H)-tétracènetrione [French] [ACD/IUPAC Name]
1,3,12(2H,4H,5H)-Naphthacenetrione, 4-(dimethylamino)-4a,5a,6,12a-tetrahydro-6,10,11,12a-tetrahydroxy-2-[hydroxy[(1-pyrrolidinylmethyl)amino]methylene]-6-methyl-, (2Z,4S,4aS,5aS,6S,12aS)- [ACD/Index Name]
751-97-3 [RN]
AAT 4
Kinteto
Rolitetracycline [Wiki]
Rolitetracycline (JAN/USAN) [JAN] [USAN]
Solvocillin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS051085 [DBID]
AIDS-051085 [DBID]
D02282 [DBID]
SQ 15659 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 735.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.7±3.0 kJ/mol
Flash Point: 398.9±32.9 °C
Index of Refraction: 1.713
Molar Refractivity: 134.1±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 2.14
ACD/LogD (pH 5.5): -1.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 53.2±0.5 10-24cm3
Surface Tension: 89.3±5.0 dyne/cm
Molar Volume: 342.2±5.0 cm3

Click to predict properties on the Chemicalize site


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