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(2S,4S)-4-{[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-2-carboxylic acid hydrochloride
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ChemBase ID:
166107
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Molecular Formular:
C26H28ClNO11
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Molecular Mass:
565.95362
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Monoisotopic Mass:
565.1350884
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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]1OC([C@H]([C@H](C1)N)O)C)(C(=O)O)O)O)OC.Cl
Canonical SMILES:
COc1cccc2c1C(=O)c1c(C2=O)c(O)c2c(c1O)[C@@H](O[C@H]1C[C@H](N)[C@@H](C(O1)C)O)C[C@](C2)(O)C(=O)O.Cl
InChI:
InChI=1S/C26H27NO11.ClH/c1-9-20(28)12(27)6-15(37-9)38-14-8-26(35,25(33)34)7-11-17(14)24(32)19-18(22(11)30)21(29)10-4-3-5-13(36-2)16(10)23(19)31;/h3-5,9,12,14-15,20,28,30,32,35H,6-8,27H2,1-2H3,(H,33,34);1H/t9?,12-,14+,15+,20-,26+;/m1./s1
InChIKey:
HUXYGCZFLAONTF-XKGISXRGSA-N
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Cite this record
CBID:166107 http://www.chembase.cn/molecule-166107.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S,4S)-4-{[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-2-carboxylic acid hydrochloride
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IUPAC Traditional name
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(2S,4S)-4-{[(2R,4R,5S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracene-2-carboxylic acid hydrochloride
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Synonyms
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(2S-cis)-4-[(3-Amino-2,3,6-trideoxy-α-lyxo-hexopyranosyl)oxy]-1,2,3,4,6,11-hexahydro-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-2-naphthacenecarboxylic Acid
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NSC 235816
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8-Desacetyl-8-carboxy Daunorubicin Hydrochloride
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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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2.4966714
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H Acceptors
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12
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H Donor
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6
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LogD (pH = 5.5)
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-0.27126256
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LogD (pH = 7.4)
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-0.28079617
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Log P
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-0.27129227
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Molar Refractivity
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129.3404 cm3
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Polarizability
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50.6957 Å3
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Polar Surface Area
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206.07 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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false
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent