(26E)-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

C23H13N7O7 — CID 25176931

IUPAC(26E)-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
SMILESO=C1NCc2nc(co2)-c2nc(co2)-c2nc(co2)C/C=C/c2nc(co2)-c2nc(co2)-c2nc1co2
InChIInChI=1S/C23H13N7O7/c31-19-12-6-35-23(28-12)16-10-37-21(30-16)13-7-32-17(26-13)3-1-2-11-5-34-20(25-11)15-9-36-22(29-15)14-8-33-18(27-14)4-24-19/h1,3,5-10H,2,4H2,(H,24,31)/b3-1+
InChIKeyNMNGNWMMEGSVAX-HNQUOIGGSA-N
MW499.40 g/mol
LogP3.78
Rot. Bonds

About (26E)-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)-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 25176931) has the molecular formula C23H13N7O7 and a molecular weight of 499.40 g/mol. Its IUPAC name is (26E)-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)-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 CID25176931
Molecular FormulaC23H13N7O7
Molecular Weight499.40 g/mol
Exact Mass499.09
IUPAC Name(26E)-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
SMILESO=C1NCc2nc(co2)-c2nc(co2)-c2nc(co2)C/C=C/c2nc(co2)-c2nc(co2)-c2nc1co2
InChIInChI=1S/C23H13N7O7/c31-19-12-6-35-23(28-12)16-10-37-21(30-16)13-7-32-17(26-13)3-1-2-11-5-34-20(25-11)15-9-36-22(29-15)14-8-33-18(27-14)4-24-19/h1,3,5-10H,2,4H2,(H,24,31)/b3-1+
InChIKeyNMNGNWMMEGSVAX-HNQUOIGGSA-N
XLogP3.78
TPSA185.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.40
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (26E)-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)-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)-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 25176931) is (26E)-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)-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)-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 O=C1NCc2nc(co2)-c2nc(co2)-c2nc(co2)C/C=C/c2nc(co2)-c2nc(co2)-c2nc1co2.
What is the InChIKey of (26E)-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 NMNGNWMMEGSVAX-HNQUOIGGSA-N. The full InChI is InChI=1S/C23H13N7O7/c31-19-12-6-35-23(28-12)16-10-37-21(30-16)13-7-32-17(26-13)3-1-2-11-5-34-20(25-11)15-9-36-22(29-15)14-8-33-18(27-14)4-24-19/h1,3,5-10H,2,4H2,(H,24,31)/b3-1+.
What are the key properties of (26E)-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)-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 499.40 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (26E)-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 25176931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).