[(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate

C27H20N8O9 — CID 58443559

IUPAC[(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC1/C=C/c2nc(co2)-c2nc(co2)-c2nc(co2)CNC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C27H20N8O9/c1-35(2)6-21(36)44-19-3-4-20-30-15(9-38-20)24-32-16(10-41-24)23-29-13(7-39-23)5-28-22(37)14-8-40-25(31-14)17-11-42-26(33-17)18-12-43-27(19)34-18/h3-4,7-12,19H,5-6H2,1-2H3,(H,28,37)/b4-3+
InChIKeyVLBOTIHDAPGJDZ-ONEGZZNKSA-N
MW600.50 g/mol
LogP3.39
Rot. Bonds3

About [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate

[(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate (PubChem CID 58443559) has the molecular formula C27H20N8O9 and a molecular weight of 600.50 g/mol. Its IUPAC name is [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate
PubChem CID58443559
Molecular FormulaC27H20N8O9
Molecular Weight600.50 g/mol
Exact Mass600.14
IUPAC Name[(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate
SMILESCN(C)CC(=O)OC1/C=C/c2nc(co2)-c2nc(co2)-c2nc(co2)CNC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C27H20N8O9/c1-35(2)6-21(36)44-19-3-4-20-30-15(9-38-20)24-32-16(10-41-24)23-29-13(7-39-23)5-28-22(37)14-8-40-25(31-14)17-11-42-26(33-17)18-12-43-27(19)34-18/h3-4,7-12,19H,5-6H2,1-2H3,(H,28,37)/b4-3+
InChIKeyVLBOTIHDAPGJDZ-ONEGZZNKSA-N
XLogP3.39
TPSA214.82 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Analyze [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate?
The IUPAC name of [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate (CID 58443559) is [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate is CN(C)CC(=O)OC1/C=C/c2nc(co2)-c2nc(co2)-c2nc(co2)CNC(=O)c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate?
The InChIKey is VLBOTIHDAPGJDZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H20N8O9/c1-35(2)6-21(36)44-19-3-4-20-30-15(9-38-20)24-32-16(10-41-24)23-29-13(7-39-23)5-28-22(37)14-8-40-25(31-14)17-11-42-26(33-17)18-12-43-27(19)34-18/h3-4,7-12,19H,5-6H2,1-2H3,(H,28,37)/b4-3+.
What are the key properties of [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate?
[(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate has a molecular weight of 600.50 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(26E)-12-oxo-3,7,15,19,23,29-hexaoxa-11,31,32,33,34,35,36-heptazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,13,16(34),17,20(33),21,24(32),26,28(31)-tridecaen-25-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 58443559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).