(25E)-12-propyl-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

C26H19N7O7 — CID 58443548

IUPAC(25E)-12-propyl-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
SMILESCCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C26H19N7O7/c1-2-4-14-22-31-19(11-38-22)26-32-17(10-40-26)23-27-13(7-36-23)5-3-6-20-28-16(9-35-20)24-33-18(12-39-24)25-30-15(8-37-25)21(34)29-14/h3,5,7-12,14H,2,4,6H2,1H3,(H,29,34)/b5-3+
InChIKeyISPDJWJGWSZUNX-HWKANZROSA-N
MW541.48 g/mol
LogP5.12
Rot. Bonds2

About (25E)-12-propyl-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-propyl-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 58443548) has the molecular formula C26H19N7O7 and a molecular weight of 541.48 g/mol. Its IUPAC name is (25E)-12-propyl-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-propyl-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 CID58443548
Molecular FormulaC26H19N7O7
Molecular Weight541.48 g/mol
Exact Mass541.13
IUPAC Name(25E)-12-propyl-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
SMILESCCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C26H19N7O7/c1-2-4-14-22-31-19(11-38-22)26-32-17(10-40-26)23-27-13(7-36-23)5-3-6-20-28-16(9-35-20)24-33-18(12-39-24)25-30-15(8-37-25)21(34)29-14/h3,5,7-12,14H,2,4,6H2,1H3,(H,29,34)/b5-3+
InChIKeyISPDJWJGWSZUNX-HWKANZROSA-N
XLogP5.12
TPSA185.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (25E)-12-propyl-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-propyl-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-propyl-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 58443548) is (25E)-12-propyl-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-propyl-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-propyl-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 CCCC1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of (25E)-12-propyl-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 ISPDJWJGWSZUNX-HWKANZROSA-N. The full InChI is InChI=1S/C26H19N7O7/c1-2-4-14-22-31-19(11-38-22)26-32-17(10-40-26)23-27-13(7-36-23)5-3-6-20-28-16(9-35-20)24-33-18(12-39-24)25-30-15(8-37-25)21(34)29-14/h3,5,7-12,14H,2,4,6H2,1H3,(H,29,34)/b5-3+.
What are the key properties of (25E)-12-propyl-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-propyl-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 541.48 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (25E)-12-propyl-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 58443548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).