(25E)-12-propan-2-yl-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 25147696

IUPAC(25E)-12-propan-2-yl-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
SMILESCC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C26H19N7O7/c1-12(2)20-26-32-18(11-40-26)25-30-16(9-39-25)22-27-13(6-36-22)4-3-5-19-28-15(8-35-19)23-31-17(10-38-23)24-29-14(7-37-24)21(34)33-20/h3-4,6-12,20H,5H2,1-2H3,(H,33,34)/b4-3+
InChIKeyVVQHCGZWOCEBLR-ONEGZZNKSA-N
MW541.48 g/mol
LogP4.98
Rot. Bonds1

About (25E)-12-propan-2-yl-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-propan-2-yl-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 25147696) has the molecular formula C26H19N7O7 and a molecular weight of 541.48 g/mol. Its IUPAC name is (25E)-12-propan-2-yl-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-propan-2-yl-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 CID25147696
Molecular FormulaC26H19N7O7
Molecular Weight541.48 g/mol
Exact Mass541.13
IUPAC Name(25E)-12-propan-2-yl-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
SMILESCC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2
InChIInChI=1S/C26H19N7O7/c1-12(2)20-26-32-18(11-40-26)25-30-16(9-39-25)22-27-13(6-36-22)4-3-5-19-28-15(8-35-19)23-31-17(10-38-23)24-29-14(7-37-24)21(34)33-20/h3-4,6-12,20H,5H2,1-2H3,(H,33,34)/b4-3+
InChIKeyVVQHCGZWOCEBLR-ONEGZZNKSA-N
XLogP4.98
TPSA185.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.48
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (25E)-12-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 25147696) is (25E)-12-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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 CC(C)C1NC(=O)c2coc(n2)-c2coc(n2)-c2coc(n2)C/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2.
What is the InChIKey of (25E)-12-propan-2-yl-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 VVQHCGZWOCEBLR-ONEGZZNKSA-N. The full InChI is InChI=1S/C26H19N7O7/c1-12(2)20-26-32-18(11-40-26)25-30-16(9-39-25)22-27-13(6-36-22)4-3-5-19-28-15(8-35-19)23-31-17(10-38-23)24-29-14(7-37-24)21(34)33-20/h3-4,6-12,20H,5H2,1-2H3,(H,33,34)/b4-3+.
What are the key properties of (25E)-12-propan-2-yl-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-propan-2-yl-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 4.98, 1 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (25E)-12-propan-2-yl-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 25147696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).