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Aclacinomycin A

CAT: 0926-AA08264-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-AA08264-02Size:5 mg
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CAS Number
57576-44-0
Synonyms
Aclarubicin
MDL Number
MFCD00866250
Smiles
CC[C@]1 (C[C@@H] (C2=C (C3=C (C=C2[C@H]1C (=O) OC) C (=O) C4=C (C3=O) C (=CC=C4) O) O) O[C@H]5C[C@@H] ([C@@H] ([C@@H] (O5) C) O[C@H]6C[C@@H] ([C@@H] ([C@@H] (O6) C) O[C@H]7CCC (=O) [C@@H] (O7) C) O) N (C) C) O
Molecular Formula
C42H53NO15
Molecular Weight
811.87 g/mol
Controlled
No

Chemical Information

Aclarubicin

Aclacinomycin A is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also has potent antineoplastic activity. It has a role as an antimicrobial agent, an antineoplastic agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an apoptosis inducer and a bacterial metabolite. It is a methyl ester, a polyketide, a member of phenols, an aminoglycoside, an anthracycline, a member of tetracenequinones and a trisaccharide derivative. It is functionally related to an aklavinone. It is a conjugate base of an aclacinomycin A(1+). It is a tautomer of an aclacinomycin A zwitterion.

CAS Number57576-44-0
PubChem CID451415
IUPAC Namemethyl (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]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7-trihydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Molecular FormulaC42H53NO15
Molecular Weight811.9
XLogP3.8
Topological Polar Surface Area217
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Heavy Atom Count58
Formal Charge0
Complexity1530
SMILES
CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)N(C)C)O
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/t18-,19-,20-,24-,27-,28-,29-,30-,31-,35-,39+,40+,42+/m0/s1
InChIKey
USZYSDMBJDPRIF-SVEJIMAYSA-N
Chemical Structure
2D Structure
2D structure of Aclarubicin
CAS: 57576-44-0
CID: 451415
Formula: C42H53NO15
MW: 811.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight811.9
XLogP33.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count16
Rotatable Bond Count10
Exact Mass811.34151998
Monoisotopic Mass811.34151998
Topological Polar Surface Area217 Ų
Heavy Atom Count58
Formal Charge0
Complexity1530
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N2306-01Aclacinomycin A
MBS5773382Aclacinomycin
A14910-10Aclacinomycin A 10mg
C04659Aclacinomycin A hydrochloride
257194-01Aclacinomycin HCl
440910-01Aclarubicin (Aclacinomycin A)
abx283139-01Aclacinomycin A HCl
A14910-5Aclacinomycin A 5mg
A14910-1Aclacinomycin A 1mg
HY-N2306AAclacinomycin A (hydrochloride)

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