Mrv1652308261601152D          

 58 64  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB11617

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)C2=C(O)C3=C(C=C2[C@H]1C(=O)OC)C(=O)C1=C(C(O)=CC=C1)C3=O

> <INCHI_IDENTIFIER>
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/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1

> <INCHI_KEY>
USZYSDMBJDPRIF-SVEJIMAYSA-N

> <FORMULA>
C42H53NO15

> <MOLECULAR_WEIGHT>
811.878

> <EXACT_MASS>
811.341520011

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
84.30871995708353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,2R,4S)-4-{[(2R,4S,5S,6S)-4-(dimethylamino)-5-{[(2S,4S,5S,6S)-4-hydroxy-6-methyl-5-{[(2R,6S)-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

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.975094423405608

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.101086648912505

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.469178331152877

> <JCHEM_PKA_STRONGEST_BASIC>
8.639237523602342

> <JCHEM_POLAR_SURFACE_AREA>
217.04999999999995

> <JCHEM_REFRACTIVITY>
203.86579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aclacinomycin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11617

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Aclarubicin

> <SYNONYMS>
Aclacinomycin A; Aclarubicin; aclarubicina

> <SALTS>
Aclarubicin hydrochloride

$$$$