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Biotin-doxorubicin

CAT: 0013-GTR19261623-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19261623-01Size:10 mg
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Description
Biotin-doxorubicin is a biotin-labeled form of doxorubicin. Doxorubicin is a broad-spectrum anthracycline antibiotic and serves as a topoisomerase II (topoisomerase II) inhibitor.
CAS Number
3026061-30-0
Field of Research
Cell Biology, Infectious Disease & Virology, Molecular Biology, Pharmacology & Drug Discovery
Smiles
OC=1C2=C ([C@@H] (O[C@H]3C[C@H] (N) [C@H] (O) [C@H] (C) O3) C[C@@] (C (COC (CCCC (NCCOCCOCCOCCOCCNC (CCCC[C@H]4[C@@]5 ([C@] (CS4) (NC (=O) N5) [H]) [H]) =O) =O) =O) =O) (O) C2) C (O) =C6C1C (=O) C=7C (C6=O) =C (OC) C=CC7
Molecular Formula
C52H71N5O19S
Molecular Weight
1102.21
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Biotin-doxorubicin
CAS Number3026061-30-0
PubChem CID170453105
IUPAC Name[2-[(2S,4S)-4-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-3,4-dihydro-1H-tetracen-2-yl]-2-oxoethyl] 5-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentanoate
Molecular FormulaC52H71N5O19S
Molecular Weight1102.2
XLogP0.1
Topological Polar Surface Area374
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count31
Heavy Atom Count77
Formal Charge0
Complexity2010
SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)CCCC(=O)NCCOCCOCCOCCOCCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7)O)N)O
InChI
InChI=1S/C52H71N5O19S/c1-28-46(62)31(53)23-40(75-28)76-34-25-52(68,24-30-42(34)50(66)44-43(48(30)64)47(63)29-7-5-8-33(69-2)41(29)49(44)65)36(58)26-74-39(61)12-6-11-38(60)55-14-16-71-18-20-73-22-21-72-19-17-70-15-13-54-37(59)10-4-3-9-35-45-32(27-77-35)56-51(67)57-45/h5,7-8,28,31-32,34-35,40,45-46,62,64,66,68H,3-4,6,9-27,53H2,1-2H3,(H,54,59)(H,55,60)(H2,56,57,67)/t28-,31-,32-,34-,35-,40-,45-,46+,52-/m0/s1
InChIKey
YVYPMNQETRWBLT-UDMZLYAZSA-N
Chemical Structure
2D Structure
2D structure of Biotin-doxorubicin
CAS: 3026061-30-0
CID: 170453105
Formula: C52H71N5O19S
MW: 1102.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1102.2
XLogP30.1
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count21
Rotatable Bond Count31
Exact Mass1101.44639623
Monoisotopic Mass1101.44639623
Topological Polar Surface Area374 Ų
Heavy Atom Count77
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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