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(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-8-(2-chloroacetyl)-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
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ChemBase ID:
164261
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Molecular Formular:
C27H28ClNO10
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Molecular Mass:
561.96492
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Monoisotopic Mass:
561.14017378
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SMILES and InChIs
SMILES:
c1ccc(c2c1C(=O)c1c(C2=O)c(c2c(c1O)C[C@](C[C@@H]2O[C@@H]1O[C@H]([C@@H](O)[C@H](N)C1)C)(C(=O)CCl)O)O)OC
Canonical SMILES:
ClCC(=O)[C@@]1(O)C[C@H](O[C@H]2C[C@@H](N)[C@@H]([C@@H](O2)C)O)c2c(C1)c(O)c1c(c2O)C(=O)c2c(C1=O)cccc2OC
InChI:
InChI=1S/C27H28ClNO10/c1-10-22(31)13(29)6-17(38-10)39-15-8-27(36,16(30)9-28)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,31,33,35-36H,6-9,29H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
InChIKey:
YPCKPOWJKPVJRQ-TZSSRYMLSA-N
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Cite this record
CBID:164261 http://www.chembase.cn/molecule-164261.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-8-(2-chloroacetyl)-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione
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IUPAC Traditional name
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(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-8-(2-chloroacetyl)-6,8,11-trihydroxy-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione
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Synonyms
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8S,10S)-10-[(3-Amino-2,3,6-trideoxy-α-L-lyxo-hexopyranosyl)oxy]-8-(2-chloroacetyl)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-naphthacenedione
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14-Chlorodaunomycin
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14-Chlororubomycin
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14-Chloro 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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9.530912
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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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-0.08828281
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LogD (pH = 7.4)
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1.0790293
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Log P
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2.2710261
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Molar Refractivity
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137.6447 cm3
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Polarizability
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53.910458 Å3
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Polar Surface Area
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185.84 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent