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Talisomycin A

CAT: 0013-GTR19266196-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19266196-01Size:50 mg
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Description
Talisomycin A (Tallysomycin A) is a complex antibiotic with antitumor properties.
CAS Number
65057-90-1
Field of Research
Infectious Disease & Virology
Smiles
O=C (OC1C (O) C (OC (CO) C1O) OC2C (OC (C3=CN=CN3) C (NC (=O) C=4N=C (N=C (N) C4C) C (NCC (N) C (=O) N) CC (=O) N) C (=O) NC (C) C (O) CC (=O) NC (C (=O) NC (OC5OC (C) C (N) C (O) C5O) C (O) C6=NC (=CS6) C7=NC (=CS7) C (=O) NCCCC (N) CC (=O) NCCCNCCCCN) C (O) C) OC (CO) C (O) C2O) N
Molecular Formula
C68H110N22O27S2
Molecular Weight
1731.86
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Talisomycin

contains components A & B; glycopeptide related to bleomycin antibiotic from actinomycetes strain 6465-94; RN given refers to cpd with unknown MF

CAS Number65057-90-1
PubChem CID101593096
IUPAC Name[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5S,6S)-2-[(1R,2S)-3-[[(2R,3S)-5-[[(2S,3R)-1-[[2-[4-[4-[[4-amino-6-[3-(4-aminobutylamino)propylamino]-6-oxohexyl]carbamoyl]-1,3-thiazol-2-yl]-1,3-thiazol-2-yl]-1-[(2S,3R,4R,5S,6S)-5-amino-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-5-oxopentan-2-yl]amino]-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]amino]-1-(1H-imidazol-5-yl)-3-oxopropoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] carbamate
Molecular FormulaC68H110N22O27S2
Molecular Weight1731.9
XLogP-13.3
Topological Polar Surface Area882
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count41
Rotatable Bond Count48
Heavy Atom Count119
Formal Charge0
Complexity3240
SMILES
C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)OC(C(C2=NC(=CS2)C3=NC(=CS3)C(=O)NCCCC(CC(=O)NCCCNCCCCN)N)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)C[C@@H]([C@@H](C)NC(=O)[C@H]([C@H](C4=CN=CN4)O[C@H]5[C@H]([C@H]([C@@H]([C@@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)OC(=O)N)O)NC(=O)C7=C(C(=NC(=N7)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)N)C)O)O)O)N
InChI
InChI=1S/C68H110N22O27S2/c1-25-42(87-57(89-55(25)74)31(16-38(72)95)81-18-30(71)56(75)105)59(107)88-44(52(32-19-78-24-82-32)114-67-54(48(101)45(98)36(20-91)113-67)115-66-50(103)53(116-68(76)110)46(99)37(21-92)112-66)61(109)83-26(2)35(94)17-40(97)86-43(27(3)93)60(108)90-62(117-65-49(102)47(100)41(73)28(4)111-65)51(104)64-85-34(23-119-64)63-84-33(22-118-63)58(106)80-13-7-9-29(70)15-39(96)79-14-8-12-77-11-6-5-10-69/h19,22-24,26-31,35-37,41,43-54,62,65-67,77,81,91-94,98-104H,5-18,20-21,69-71,73H2,1-4H3,(H2,72,95)(H2,75,105)(H2,76,110)(H,78,82)(H,79,96)(H,80,106)(H,83,109)(H,86,97)(H,88,107)(H,90,108)(H2,74,87,89)/t26-,27-,28+,29?,30+,31+,35+,36+,37-,41-,43+,44+,45-,46-,47-,48+,49-,50+,51?,52+,53+,54+,62?,65+,66-,67+/m1/s1
InChIKey
VUPBDWQPEOWRQP-RIJHKAIISA-N
Chemical Structure
2D Structure
2D structure of Talisomycin
CAS: 65057-90-1
CID: 101593096
Formula: C68H110N22O27S2
MW: 1731.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1731.9
XLogP3-13.3
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count41
Rotatable Bond Count48
Exact Mass1730.7352187
Monoisotopic Mass1730.7352187
Topological Polar Surface Area882 Ų
Heavy Atom Count119
Formal Charge0
Complexity3240
Isotope Atom Count0
Defined Atom Stereocenter Count23
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN11404-01Talisomycin A

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