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N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
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ChemBase ID:
179052
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Molecular Formular:
C29H28F3NO11
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Molecular Mass:
623.5279296
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Monoisotopic Mass:
623.16144538
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SMILES and InChIs
SMILES:
c1cc(c2c(c1)C(=O)c1c(C2=O)c(c2c(c1O)C[C@@](C[C@@H]2O[C@H]1C[C@H]([C@@H]([C@@H](O1)C)O)NC(=O)C(F)(F)F)(O)C(=O)C)O)OC
Canonical SMILES:
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@@H]1O[C@@H](C)[C@H]([C@@H](C1)NC(=O)C(F)(F)F)O)C[C@](C2)(O)C(=O)C
InChI:
InChI=1S/C29H28F3NO11/c1-10-22(35)14(33-27(40)29(30,31)32)7-17(43-10)44-16-9-28(41,11(2)34)8-13-19(16)26(39)21-20(24(13)37)23(36)12-5-4-6-15(42-3)18(12)25(21)38/h4-6,10,14,16-17,22,35,37,39,41H,7-9H2,1-3H3,(H,33,40)/t10-,14-,16-,17-,22+,28-/m0/s1
InChIKey:
VOASREXNXKOKBP-HWJSKKJZSA-N
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Cite this record
CBID:179052 http://www.chembase.cn/molecule-179052.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
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IUPAC Traditional name
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N-[(2S,3S,4S,6R)-6-{[(1S,3S)-3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy}-3-hydroxy-2-methyloxan-4-yl]-2,2,2-trifluoroacetamide
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Synonyms
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(8S,10S)-8-Acetyl-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-10-[[2,3,6-trideoxy-3-[(2,2,2-trifluoroacetyl)amino]-α-L-lyxo-hexopyranosyl]oxy]-5,12-naphthacenedione
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N-(Trifluoroacetyl)daunorubicin
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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5.4414153
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H Acceptors
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11
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H Donor
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5
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LogD (pH = 5.5)
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2.9945219
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LogD (pH = 7.4)
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2.3602633
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Log P
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3.2725966
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Molar Refractivity
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143.3455 cm3
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Polarizability
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54.910263 Å3
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Polar Surface Area
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188.92 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Duvvuri, M., et al.: Biochem., 44, 15743 (2005)
- • Zhang, G., et al.: J. Med. Chem., 49, 1792 (2005)
- • Zhang, G., et al.: Bioorg. Med. Chem., 14, 426 (2005)
- • Cui, F., et al.: J., Pharm., Biomed., Anal., 48, 1029 (2005)
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PATENTS
PATENTS
PubChem Patent
Google Patent