1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4,8-dimethyl-3,7,11,15,19,23,27-heptaoxa-31-thia-33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-2(40),4,6(39),8,10(38),12,14(37),16,18(36),20,22(35),24,26(34),28,30(33)-pentadecaene

2.1.2 InChI

InChI=1S/C26H14N8O7S/c1-9-17-24-30-14(6-39-24)21-28-12(4-37-21)19-27-11(3-35-19)20-29-13(5-36-20)22-31-15(7-38-22)26-32-16(8-42-26)23-33-18(10(2)40-23)25(34-17)41-9/h3-7,16H,8H2,1-2H3

2.1.3 InChI Key

YVSQVYZBDXIXCC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C2C3=NC(=C(O3)C)C4=NC(=CO4)C5=NC(=CO5)C6=NC(=CO6)C7=NC(=CO7)C8=NC(=CO8)C9=NC(CS9)C(=N2)O1

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 265114-54-3

2. Chebi:29689

3. Telomestatin (tms)

4. Gm95

5. Schembl10025441

6. Bdbm213233

7. 4,8-dimethyl-3,7,11,15,19,23,27-heptaoxa-31-thia-33,34,35,36,37,38,39,40-octazanonacyclo[28.2.1.12,5.16,9.110,13.114,17.118,21.122,25.126,29]tetraconta-2(40),4,6(39),8,10(38),12,14(37),16,18(36),20,22(35),24,26(34),28,30(33)-pentadecaene

2.3 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₁₄N₈O₇S
Molecular Weight	582.5 g/mol
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	0
Exact Mass	582.07061599 g/mol
Monoisotopic Mass	582.07061599 g/mol
Topological Polar Surface Area	220 Å²
Heavy Atom Count	42
Formal Charge	0
Complexity	1070
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Telomestatin

Telomestatin

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