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N-Acetyl-Calicheamicin 5mg

CAT: 0628-A20774-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A20774-5Size:5 mg
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CAS Number
108212-76-6

Chemical Information

N-Acetyl calicheamicin
CAS Number108212-76-6
PubChem CID134819845
IUPAC NameS-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-[acetyl(ethyl)amino]-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R)-9-hydroxy-12-(methoxycarbonylamino)-13-[2-(methyltrisulfanyl)ethylidene]-11-oxo-2-bicyclo[7.3.1]trideca-1(12),5-dien-3,7-diynyl]oxy]-2-methyloxan-3-yl]amino]oxy-4-hydroxy-2-methyloxan-3-yl] 4-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5-iodo-2,3-dimethoxy-6-methylbenzenecarbothioate
Molecular FormulaC57H76IN3O22S4
Molecular Weight1410.4
XLogP2
Topological Polar Surface Area418
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count27
Rotatable Bond Count24
Heavy Atom Count87
Formal Charge0
Complexity2640
SMILES
CCN([C@H]1CO[C@H](C[C@@H]1OC)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3C#C/C=C\C#C[C@@]4(CC(=O)C(=C3C4=CCSSSC)NC(=O)OC)O)C)NO[C@H]5C[C@@H]([C@@H]([C@H](O5)C)SC(=O)C6=C(C(=C(C(=C6OC)OC)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)OC)O)I)C)O)O)C(=O)C
InChI
InChI=1S/C57H76IN3O22S4/c1-13-61(30(6)62)32-25-76-37(23-36(32)71-7)81-50-45(66)42(27(3)78-55(50)80-35-18-16-14-15-17-20-57(70)24-34(64)43(59-56(69)75-11)40(35)31(57)19-21-85-87-84-12)60-83-38-22-33(63)52(29(5)77-38)86-53(68)39-26(2)41(58)48(51(74-10)47(39)72-8)82-54-46(67)49(73-9)44(65)28(4)79-54/h14-15,19,27-29,32-33,35-38,42,44-46,49-50,52,54-55,60,63,65-67,70H,13,21-25H2,1-12H3,(H,59,69)/b15-14-,31-19?/t27-,28+,29-,32+,33+,35+,36+,37+,38+,42-,44+,45+,46-,49-,50-,52-,54+,55+,57+/m1/s1
InChIKey
WPDOZYZAJKUVRZ-NRYSMURASA-N
Chemical Structure
2D Structure
2D structure of N-Acetyl calicheamicin
CAS: 108212-76-6
CID: 134819845
Formula: C57H76IN3O22S4
MW: 1410.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1410.4
XLogP32
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count27
Rotatable Bond Count24
Exact Mass1409.28480
Monoisotopic Mass1409.28480
Topological Polar Surface Area418 Ų
Heavy Atom Count87
Formal Charge0
Complexity2640
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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