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57576-44-0 molecular structure
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methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate

ChemBase ID: 130452
Molecular Formular: C42H53NO15
Molecular Mass: 811.86792
Monoisotopic Mass: 811.34152
SMILES and InChIs

SMILES:
CCC1(CC(c2c(C1C(=O)OC)cc1c(c2O)C(=O)c2c(C1=O)cccc2O)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC1CCC(=O)C(O1)C)O)N(C)C)O
Canonical SMILES:
COC(=O)C1c2cc3c(c(c2C(CC1(O)CC)OC1OC(C)C(C(C1)N(C)C)OC1CC(O)C(C(O1)C)OC1CCC(=O)C(O1)C)O)C(=O)c1c(C3=O)cccc1O
InChI:
InChI=1S/C42H53NO15/c1-8-42(51)17-28(33-22(35(42)41(50)52-7)14-23-34(38(33)49)37(48)32-21(36(23)47)10-9-11-26(32)45)56-30-15-24(43(5)6)39(19(3)54-30)58-31-16-27(46)40(20(4)55-31)57-29-13-12-25(44)18(2)53-29/h9-11,14,18-20,24,27-31,35,39-40,45-46,49,51H,8,12-13,15-17H2,1-7H3
InChIKey:
USZYSDMBJDPRIF-UHFFFAOYSA-N

Cite this record

CBID:130452 http://www.chembase.cn/molecule-130452.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-{[4-(dimethylamino)-5-({4-hydroxy-6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracene-1-carboxylate
IUPAC Traditional name
aclarubicin
Synonyms
Aclarubicin
CAS Number
57576-44-0
PubChem SID
162224731
PubChem CID
2008
42474
ATC CODE
L01DB04
CHEMBL
1697719
Chemspider ID
1931
KEGG ID
D02756
Unique Ingredient Identifier
74KXF8I502
Wikipedia Title
Aclarubicin

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.852602  H Acceptors 15 
H Donor LogD (pH = 5.5) 2.3184693 
LogD (pH = 7.4) 4.07009  Log P 4.4961123 
Molar Refractivity 203.8658 cm3 Polarizability 81.107834 Å3
Polar Surface Area 217.05 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Admin Routes
IV expand Show data source
Legal Status
Rx-only expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

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