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2D Structure
Also known as: 265114-54-3, Chebi:29689, Telomestatin (tms), Gm95, Schembl10025441, Bdbm213233
Molecular Formula
C26H14N8O7S
Molecular Weight
582.5  g/mol
InChI Key
YVSQVYZBDXIXCC-UHFFFAOYSA-N

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 Weight 582.5 g/mol
Molecular Formula C26H14N8O7S
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count16
Rotatable Bond Count0
Exact Mass582.07061599 g/mol
Monoisotopic Mass582.07061599 g/mol
Topological Polar Surface Area220 Ų
Heavy Atom Count42
Formal Charge0
Complexity1070
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1