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Calicheamicin

CAT: 0127-BUP01291-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP01291-02Size:5 mg
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CAS Number
108212-75-5
Synonyms
Calicheamicin ?1
Purity
=98%
Smiles
[H][C@@]1(C[C@H](OC)[C@H](CO1)NCC)O[C@@H]1[C@@H](O)[C@H](NO[C@H]2C[C@H](O)[C@H](SC(=O)c3c(C)c(I)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)c(OC)c3OC)[C@@H](C)O2)[C@@H](C)O[C@@]1([H])O[C@H]1C#C\C=C/C#C[C@]2(O)CC(=O)C(NC(=O)OC)=C1\C2=C\CSSSC

Chemical Information

Calicheamicin gamma1I

structure given in first source; isolated from Micromonospora echinospora sp. calichensis; acts as a DNA double-stranded cleaving agent

CAS Number108212-75-5
PubChem CID10953353
IUPAC NameS-[(2R,3S,4S,6S)-6-[[(2R,3S,4S,5R,6R)-5-[(2S,4S,5S)-5-(ethylamino)-4-methoxyoxan-2-yl]oxy-4-hydroxy-6-[[(2S,5Z,9R,13E)-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 FormulaC55H74IN3O21S4
Molecular Weight1368.4
XLogP2
Topological Polar Surface Area410
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count27
Rotatable Bond Count24
Heavy Atom Count84
Formal Charge0
Complexity2500
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(=C3/C4=C\CSSSC)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
InChI
InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1
InChIKey
HXCHCVDVKSCDHU-PJKCJEBCSA-N
Chemical Structure
2D Structure
2D structure of Calicheamicin gamma1I
CAS: 108212-75-5
CID: 10953353
Formula: C55H74IN3O21S4
MW: 1368.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1368.4
XLogP32
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count27
Rotatable Bond Count24
Exact Mass1367.27424
Monoisotopic Mass1367.27424
Topological Polar Surface Area410 Ų
Heavy Atom Count84
Formal Charge0
Complexity2500
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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