ChemSpider 2D Image | Iododoxorubicin | C27H28INO10

Iododoxorubicin

  • Molecular FormulaC27H28INO10
  • Average mass653.416 Da
  • Monoisotopic mass653.075806 Da
  • ChemSpider ID97244
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(8S,10S)-10-{[(2R,4S,5S,6S)-4-Amino-5-iod-6-methyltetrahydro-2H-pyran-2-yl]oxy}-8-glycoloyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracendion [German] [ACD/IUPAC Name]
(8S,10S)-10-{[(2R,4S,5S,6S)-4-Amino-5-iodo-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacétyl)-1-méthoxy-7,8,9,10-tétrahydro-5,12-tétracènedione [French] [ACD/IUPAC Name]
(8S,10S)-10-{[(2R,4S,5S,6S)-4-Amino-5-iodo-6-methyltetrahydro-2H-pyran-2-yl]oxy}-8-glycoloyl-6,8,11-trihydroxy-1-methoxy-7,8,9,10-tetrahydro-5,12-tetracenedione [ACD/IUPAC Name]
5,12-Naphthacenedione, 10-[[(2R,4S,5S,6S)-4-aminotetrahydro-5-iodo-6-methyl-2H-pyran-2-yl]oxy]-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-, (8S,10S)- [ACD/Index Name]
83997-75-5 [RN]
Iododoxorubicin
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyl-oxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyethanoyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-iodo-6-methyl-tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-quinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

65JH75I9JX [DBID]
FCE 21954 [DBID]
FCE-21954 [DBID]
NSC-378901 [DBID]
UNII:65JH75I9JX [DBID]
UNII-65JH75I9JX [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 813.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 445.6±34.3 °C
Index of Refraction: 1.727
Molar Refractivity: 142.9±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 3
ACD/LogP: 4.28
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.27
ACD/LogD (pH 7.4): 1.05
ACD/BCF (pH 7.4): 1.67
ACD/KOC (pH 7.4): 19.65
Polar Surface Area: 186 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 92.5±5.0 dyne/cm
Molar Volume: 359.1±5.0 cm3

Click to predict properties on the Chemicalize site






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