ChemSpider 2D Image | (+)-Neocarzinostatin Chromophore | C35H33NO12

(+)-Neocarzinostatin Chromophore

  • Molecular FormulaC35H33NO12
  • Average mass659.636 Da
  • Monoisotopic mass659.200256 Da
  • ChemSpider ID394601

  • 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

(+)-Neocarzinostatin Chromophore
(1aS,5R,6R,6aE,9aR)-6-{[2,6-Dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate [ACD/IUPAC Name]
(1aS,5R,6R,6aE,9aR)-6-{[2,6-Didesoxy-2-(methylamino)-α-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl -2-hydroxy-7-methoxy-5-methyl-1-naphthoat [German] [ACD/IUPAC Name]
1-Naphthalenecarboxylic acid, 2-hydroxy-7-methoxy-5-methyl-, (1aS,5R,6R,6aE,9aR)-2,3,8,9-tetradehydro-6-[[2,6-dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy]-1a,5,6,9a-tetrahydro-1a-[(4R)-2-oxo- 1,3-dioxolan-4-yl]cyclopenta[5,6]cyclonon[1,2-b]oxiren-5-yl ester [ACD/Index Name]
2-Hydroxy-7-méthoxy-5-méthyl-1-naphtoate de (1aS,5R,6R,6aE,9aR)-6-{[2,6-didésoxy-2-(méthylamino)-α-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tétradéhydro-1a,5,6,9a-tétrahyd rocyclopenta[5,6]cyclonona[1,2-b]oxirén-5-yle [French] [ACD/IUPAC Name]
Ncs-Chromophore
Neocarzinostatin chromophore
NEOCARZINOSTATIN CHROMOPHORE I
NEOCARZINOSTATIN-CHROMOPHORE
(1aS,5R,6R,6aE,9aR)-6-{[2,6-dideoxy-2-(methylamino)-α-D-galactopyranosyl]oxy}-1a-[(4R)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-5-yl 2-hydroxy-7-methoxy-5-methyl-1-naphthoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:29655 [DBID]
C12049 [DBID]
  • Miscellaneous

    • Chemical Class:

      A naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1a<stereo>S</stereo>,5<stereo>R</stereo>,6<stereo> R</stereo>,6a<stereo>E</stereo>,9a<stereo>R</stereo>)-5-hydroxy-1a-[(4<stereo>R</stereo>)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-<ital>b</ital>] oxiren-6-yl 2,6-dideoxy-2-(methylamino)-<stereo>alpha</stereo>-<stereo>D</stereo>-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. ChEBI CHEBI:29655
      A naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6; R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3- dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]; oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, i t is tightly and non-covelently bound to a 113-membered; apoprotein, which serves to protect it and release it to the target DNA. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:29655
      A naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1aS,5R,6R,6aE,9aR)-5-hydroxy-1a-[(4R)-2-oxo-1,3-di oxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-b]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-alpha-D-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA. ChEBI CHEBI:29655

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

Density: 1.5±0.1 g/cm3
Boiling Point: 922.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 140.5±3.0 kJ/mol
Flash Point: 511.7±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 165.7±0.4 cm3
#H bond acceptors: 13
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 7.57
ACD/KOC (pH 5.5): 25.72
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 247.35
ACD/KOC (pH 7.4): 840.10
Polar Surface Area: 175 Å2
Polarizability: 65.7±0.5 10-24cm3
Surface Tension: 82.8±5.0 dyne/cm
Molar Volume: 427.5±5.0 cm3

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