ChemSpider 2D Image | N-Trifluoroacetyladriamycin | C29H28F3NO12

N-Trifluoroacetyladriamycin

  • Molecular FormulaC29H28F3NO12
  • Average mass639.527 Da
  • Monoisotopic mass639.156372 Da
  • ChemSpider ID66234

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,3S)-3-Glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl 2,3,6-trideoxy-3-[(trifluoroacetyl)amino]-α-L-lyxo-hexopyranoside [ACD/IUPAC Name]
(1S,3S)-3-Glycoloyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tetracenyl-2,3,6-tridesoxy-3-[(trifluoracetyl)amino]-α-L-lyxo-hexopyranosid [German] [ACD/IUPAC Name]
2,3,6-Tridésoxy-3-[(2,2,2-trifluoroacétyl)amino]-α-L-lyxo-hexopyranoside de (1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacétyl)-10-méthoxy-6,11-dioxo-1,2,3,4,6,11-hexahydro-1-tétracényle [French] [ACD/IUPAC Name]
26295-56-7 [RN]
5,12-Naphthacenedione, 7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-10-[[2,3,6-trideoxy-3-[(2,2,2-trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl]oxy]-, (8S,10S)- [ACD/Index Name]
N-Trifluoroacetyl Doxorubicin
N-Trifluoroacetyladriamycin
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxy-1-oxoethyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]-4-tetrahydropyranyl]acetamide
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]acetamide
2,2,2-trifluoro-N-[(2S,3S,4S,6R)-3-hydroxy-2-methyl-6-[[(1S,3S)-3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]tetrahydropyran-4-yl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ITA96UBK4T [DBID]
AD 41 [DBID]
AD-41 [DBID]
AIDS004410 [DBID]
AIDS-004410 [DBID]
BRN 1417667 [DBID]
NSC 283464 [DBID]
NSC283464 [DBID]
UNII:ITA96UBK4T [DBID]
UNII-ITA96UBK4T [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 855.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.3±3.0 kJ/mol
Flash Point: 471.1±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 141.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.53
ACD/KOC (pH 5.5): 321.15
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 7.22
ACD/KOC (pH 7.4): 102.87
Polar Surface Area: 209 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 83.7±5.0 dyne/cm
Molar Volume: 384.3±5.0 cm3

Click to predict properties on the Chemicalize site


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