(25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one

C25H18N8O7 — CID 58443575

IUPAC(25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one
SMILESNCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C25H18N8O7/c26-5-4-13-21-31-18(10-38-21)25-32-16(9-40-25)22-27-12(6-36-22)2-1-3-19-28-15(8-35-19)23-33-17(11-39-23)24-30-14(7-37-24)20(34)29-13/h1-2,6-11,13H,3-5,26H2,(H,29,34)/b2-1+
InChIKeyGTYHQXLUKGIIPJ-OWOJBTEDSA-N
MW542.47 g/mol
LogP3.67
Rot. Bonds2

About (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one

(25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one (PubChem CID 58443575) has the molecular formula C25H18N8O7 and a molecular weight of 542.47 g/mol. Its IUPAC name is (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one.

Molecular Properties

Compound Name(25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one
PubChem CID58443575
Molecular FormulaC25H18N8O7
Molecular Weight542.47 g/mol
Exact Mass542.13
IUPAC Name(25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one
SMILESNCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C25H18N8O7/c26-5-4-13-21-31-18(10-38-21)25-32-16(9-40-25)22-27-12(6-36-22)2-1-3-19-28-15(8-35-19)23-33-17(11-39-23)24-30-14(7-37-24)20(34)29-13/h1-2,6-11,13H,3-5,26H2,(H,29,34)/b2-1+
InChIKeyGTYHQXLUKGIIPJ-OWOJBTEDSA-N
XLogP3.67
TPSA211.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.47
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one?
The IUPAC name of (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one (CID 58443575) is (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one.
What is the SMILES notation for (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one?
The canonical SMILES for (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one is NCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one?
The InChIKey is GTYHQXLUKGIIPJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H18N8O7/c26-5-4-13-21-31-18(10-38-21)25-32-16(9-40-25)22-27-12(6-36-22)2-1-3-19-28-15(8-35-19)23-33-17(11-39-23)24-30-14(7-37-24)20(34)29-13/h1-2,6-11,13H,3-5,26H2,(H,29,34)/b2-1+.
What are the key properties of (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one?
(25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one has a molecular weight of 542.47 g/mol, XLogP of 3.67, 2 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (25E)-12-(2-aminoethyl)-3,7,14,18,22,29-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(34),15,17(33),19,21(32),23,25,28(31)-tridecaen-10-one is sourced from PubChem (CID 58443575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).