(26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one

C27H22N8O7 — CID 25176932

IUPAC(26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one
SMILESNCCCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/Cc2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C27H22N8O7/c28-7-2-1-5-15-23-33-20(12-40-23)27-34-18(11-42-27)24-29-14(8-38-24)4-3-6-21-30-17(10-37-21)25-35-19(13-41-25)26-32-16(9-39-26)22(36)31-15/h3,6,8-13,15H,1-2,4-5,7,28H2,(H,31,36)/b6-3+
InChIKeyXXBHBMBIBHQZEX-ZZXKWVIFSA-N
MW570.52 g/mol
LogP4.45
Rot. Bonds4

About (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one

(26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one (PubChem CID 25176932) has the molecular formula C27H22N8O7 and a molecular weight of 570.52 g/mol. Its IUPAC name is (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one.

Molecular Properties

Compound Name(26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one
PubChem CID25176932
Molecular FormulaC27H22N8O7
Molecular Weight570.52 g/mol
Exact Mass570.16
IUPAC Name(26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one
SMILESNCCCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/Cc2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C27H22N8O7/c28-7-2-1-5-15-23-33-20(12-40-23)27-34-18(11-42-27)24-29-14(8-38-24)4-3-6-21-30-17(10-37-21)25-35-19(13-41-25)26-32-16(9-39-26)22(36)31-15/h3,6,8-13,15H,1-2,4-5,7,28H2,(H,31,36)/b6-3+
InChIKeyXXBHBMBIBHQZEX-ZZXKWVIFSA-N
XLogP4.45
TPSA211.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.52
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one?
The IUPAC name of (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one (CID 25176932) is (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one.
What is the SMILES notation for (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one?
The canonical SMILES for (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one is NCCCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)/C=C/Cc2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one?
The InChIKey is XXBHBMBIBHQZEX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C27H22N8O7/c28-7-2-1-5-15-23-33-20(12-40-23)27-34-18(11-42-27)24-29-14(8-38-24)4-3-6-21-30-17(10-37-21)25-35-19(13-41-25)26-32-16(9-39-26)22(36)31-15/h3,6,8-13,15H,1-2,4-5,7,28H2,(H,31,36)/b6-3+.
What are the key properties of (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one?
(26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one has a molecular weight of 570.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (26E)-12-(4-aminobutyl)-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),23,26,28(31)-tridecaen-10-one is sourced from PubChem (CID 25176932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).