carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate

C30H22N6O10 — CID 159747954

About carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate

carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate (PubChem CID 159747954) has the molecular formula C30H22N6O10 and a molecular weight of 626.54 g/mol. Its IUPAC name is carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate.

Molecular Properties

• Compound Name: carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate
• PubChem CID: 159747954
• Molecular Formula: C30H22N6O10
• Molecular Weight: 626.54 g/mol
• Exact Mass: 626.14
• IUPAC Name: carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate
• SMILES: CCC1/C=C/c2coc(n2)-c2coc(n2)-c2coc(n2)C(CC(=O)OC)/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2.O=C=O
• InChI: InChI=1S/C29H22N6O8.CO2/c1-3-15-4-6-17-9-38-26(30-17)19-14-43-29(35-19)22-12-41-25(33-22)16(8-23(36)37-2)5-7-18-10-39-27(31-18)20-13-42-28(34-20)21-11-40-24(15)32-21;2-1-3/h4-7,9-16H,3,8H2,1-2H3;/b6-4+,7-5+
• InChIKey: NDHDDUMCSGZIIR-GWDFKRKCSA-N
• XLogP: 5.58
• TPSA: 216.62 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	626.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate?

The IUPAC name of carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate (CID 159747954) is carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate.

What is the SMILES notation for carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate?

The canonical SMILES for carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate is CCC1/C=C/c2coc(n2)-c2coc(n2)-c2coc(n2)C(CC(=O)OC)/C=C/c2coc(n2)-c2coc(n2)-c2coc1n2.O=C=O.

What is the InChIKey of carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate?

The InChIKey is NDHDDUMCSGZIIR-GWDFKRKCSA-N. The full InChI is InChI=1S/C29H22N6O8.CO2/c1-3-15-4-6-17-9-38-26(30-17)19-14-43-29(35-19)22-12-41-25(33-22)16(8-23(36)37-2)5-7-18-10-39-27(31-18)20-13-42-28(34-20)21-11-40-24(15)32-21;2-1-3/h4-7,9-16H,3,8H2,1-2H3;/b6-4+,7-5+;.

What are the key properties of carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate?

carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate has a molecular weight of 626.54 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;methyl 2-[(10E,25E)-27-ethyl-3,7,14,18,22,29-hexaoxa-31,32,33,34,35,36-hexazaheptacyclo[26.2.1.12,5.16,9.113,16.117,20.121,24]hexatriaconta-1(30),2(36),4,6(35),8,10,13(34),15,17(33),19,21(32),23,25,28(31)-tetradecaen-12-yl]acetate is sourced from PubChem (CID 159747954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).