hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate

C42H36N12O18 — CID 131636579

About hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate

hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate (PubChem CID 131636579) has the molecular formula C42H36N12O18 and a molecular weight of 996.82 g/mol. Its IUPAC name is hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate.

Molecular Properties

• Compound Name: hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate
• PubChem CID: 131636579
• Molecular Formula: C42H36N12O18
• Molecular Weight: 996.82 g/mol
• Exact Mass: 996.23
• IUPAC Name: hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate
• SMILES: CCOC(=O)c1cc2c(C(=O)OCC)cc1Oc1nnc(nn1)Oc1cc(C(=O)OCC)c(cc1C(=O)OCC)Oc1nnc(nn1)Oc1cc(C(=O)OCC)c(cc1C(=O)OCC)Oc1nnc(nn1)O2
• InChI: InChI=1S/C42H36N12O18/c1-7-61-31(55)19-13-26-20(32(56)62-8-2)14-25(19)67-37-43-47-39(48-44-37)69-27-15-22(34(58)64-10-4)29(16-21(27)33(57)63-9-3)71-41-51-53-42(54-52-41)72-30-18-23(35(59)65-11-5)28(17-24(30)36(60)66-12-6)70-40-49-45-38(68-26)46-50-40/h13-18H,7-12H2,1-6H3
• InChIKey: OLLYCMMNHGTRPH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 367.86 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.82
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate?

The IUPAC name of hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate (CID 131636579) is hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate.

What is the SMILES notation for hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate?

The canonical SMILES for hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate is CCOC(=O)c1cc2c(C(=O)OCC)cc1Oc1nnc(nn1)Oc1cc(C(=O)OCC)c(cc1C(=O)OCC)Oc1nnc(nn1)Oc1cc(C(=O)OCC)c(cc1C(=O)OCC)Oc1nnc(nn1)O2.

What is the InChIKey of hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate?

The InChIKey is OLLYCMMNHGTRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36N12O18/c1-7-61-31(55)19-13-26-20(32(56)62-8-2)14-25(19)67-37-43-47-39(48-44-37)69-27-15-22(34(58)64-10-4)29(16-21(27)33(57)63-9-3)71-41-51-53-42(54-52-41)72-30-18-23(35(59)65-11-5)28(17-24(30)36(60)66-12-6)70-40-49-45-38(68-26)46-50-40/h13-18H,7-12H2,1-6H3.

What are the key properties of hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate?

hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate has a molecular weight of 996.82 g/mol, XLogP of 4.55, 12 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for hexaethyl 2,7,12,17,22,27-hexaoxa-4,5,14,15,24,25,33,34,37,38,41,42-dodecazaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3,5,8(40),9,11(39),13,15,18,20,23(34),24,26(33),28,31,35,37,41-octadecaene-9,19,29,31,35,39-hexacarboxylate is sourced from PubChem (CID 131636579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).