30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid

C46H42N12O10 — CID 59780159

About 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid

30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid (PubChem CID 59780159) has the molecular formula C46H42N12O10 and a molecular weight of 922.92 g/mol. Its IUPAC name is 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid.

Molecular Properties

• Compound Name: 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid
• PubChem CID: 59780159
• Molecular Formula: C46H42N12O10
• Molecular Weight: 922.92 g/mol
• Exact Mass: 922.31
• IUPAC Name: 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid
• SMILES: NCCNC(=O)c1cc2nc(c1)-c1cc(C(=O)NCCN)cc(n1)CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2
• InChI: InChI=1S/C46H42N12O10/c47-1-3-49-41(59)23-5-29-17-57-19-31-7-25(43(61)62)13-37(53-31)39-15-27(45(65)66)9-33(55-39)21-58(18-30-6-24(42(60)50-4-2-48)12-36(52-30)35(11-23)51-29)22-34-10-28(46(67)68)16-40(56-34)38-14-26(44(63)64)8-32(20-57)54-38/h5-16H,1-4,17-22,47-48H2,(H,49,59)(H,50,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)
• InChIKey: BBTCLGRILJLFBI-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 343.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.92
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid?

The IUPAC name of 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid (CID 59780159) is 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid.

What is the SMILES notation for 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid?

The canonical SMILES for 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid is NCCNC(=O)c1cc2nc(c1)-c1cc(C(=O)NCCN)cc(n1)CN1Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)CN(Cc3cc(C(=O)O)cc(n3)-c3cc(C(=O)O)cc(n3)C1)C2.

What is the InChIKey of 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid?

The InChIKey is BBTCLGRILJLFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N12O10/c47-1-3-49-41(59)23-5-29-17-57-19-31-7-25(43(61)62)13-37(53-31)39-15-27(45(65)66)9-33(55-39)21-58(18-30-6-24(42(60)50-4-2-48)12-36(52-30)35(11-23)51-29)22-34-10-28(46(67)68)16-40(56-34)38-14-26(44(63)64)8-32(20-57)54-38/h5-16H,1-4,17-22,47-48H2,(H,49,59)(H,50,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68).

What are the key properties of 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid?

30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid has a molecular weight of 922.92 g/mol, XLogP of 2.26, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 30,35-bis(2-aminoethylcarbamoyl)-1,14,39,40,41,42,43,44-octazaoctacyclo[12.12.12.13,7.18,12.116,20.121,25.128,32.133,37]tetratetraconta-3(44),4,6,8,10,12(43),16(42),17,19,21,23,25(41),28(40),29,31,33,35,37(39)-octadecaene-5,10,18,23-tetracarboxylic acid is sourced from PubChem (CID 59780159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).