2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide

C48H63N7O6 — CID 177398803

About 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide

2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide (PubChem CID 177398803) has the molecular formula C48H63N7O6 and a molecular weight of 834.07 g/mol. Its IUPAC name is 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide
• PubChem CID: 177398803
• Molecular Formula: C48H63N7O6
• Molecular Weight: 834.07 g/mol
• Exact Mass: 833.48
• IUPAC Name: 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide
• SMILES: CCC1=C(C)c2nc1cc1nc(cc3[nH]c(cc4[nH]c(cc5[nH]c2c(C)c5CC)c(C)c4CC(=O)N(CCO)CCO)c(CC)c3CC)C(CC(=O)N(CCO)CCO)=C1C
• InChI: InChI=1S/C48H63N7O6/c1-9-31-29(7)47-48-30(8)32(10-2)40(53-48)24-38-28(6)36(22-46(61)55(15-19-58)16-20-59)44(50-38)26-42-34(12-4)33(11-3)41(51-42)25-43-35(21-45(60)54(13-17-56)14-18-57)27(5)37(49-43)23-39(31)52-47/h23-26,49,51-52,56-59H,9-22H2,1-8H3/b37-23-,38-24-,39-23-,40-24-,41-25-,42-26-,43-25-,44-26-,48-47-
• InChIKey: DSDDNBDVXLCUQF-LFSICOSXSA-N
• XLogP: 6.49
• TPSA: 194.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	834.07
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide?

The IUPAC name of 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide (CID 177398803) is 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide.

What is the SMILES notation for 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide?

The canonical SMILES for 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide is CCC1=C(C)c2nc1cc1nc(cc3[nH]c(cc4[nH]c(cc5[nH]c2c(C)c5CC)c(C)c4CC(=O)N(CCO)CCO)c(CC)c3CC)C(CC(=O)N(CCO)CCO)=C1C.

What is the InChIKey of 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide?

The InChIKey is DSDDNBDVXLCUQF-LFSICOSXSA-N. The full InChI is InChI=1S/C48H63N7O6/c1-9-31-29(7)47-48-30(8)32(10-2)40(53-48)24-38-28(6)36(22-46(61)55(15-19-58)16-20-59)44(50-38)26-42-34(12-4)33(11-3)41(51-42)25-43-35(21-45(60)54(13-17-56)14-18-57)27(5)37(49-43)23-39(31)52-47/h23-26,49,51-52,56-59H,9-22H2,1-8H3/b37-23-,38-24-,39-23-,40-24-,41-25-,42-26-,43-25-,44-26-,48-47-.

What are the key properties of 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide?

2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide has a molecular weight of 834.07 g/mol, XLogP of 6.49, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[18-[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-4,13,14,23-tetraethyl-3,8,19,24-tetramethyl-25,26,27,28,29-pentazahexacyclo[20.2.1.12,5.17,10.112,15.117,20]nonacosa-1(25),2,4,6,8,10,12,14,16,18,20(26),21,23-tridecaen-9-yl]-N,N-bis(2-hydroxyethyl)acetamide is sourced from PubChem (CID 177398803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).