3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C44H60N6O9 — CID 123696178

About 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 123696178) has the molecular formula C44H60N6O9 and a molecular weight of 817.00 g/mol. Its IUPAC name is 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

• Compound Name: 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• PubChem CID: 123696178
• Molecular Formula: C44H60N6O9
• Molecular Weight: 817.00 g/mol
• Exact Mass: 816.44
• IUPAC Name: 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• SMILES: CCCCCCCCc1ccc(C(=O)NC(CO)C(=O)N(C)C2C(=O)NC(C)C(=O)NC(C(=O)O)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C44H60N6O9/c1-5-6-7-8-9-10-11-29-12-15-32(27(2)22-29)41(53)49-36(26-51)43(55)50(4)39-31-14-17-38(59-21-19-46)34(25-31)33-23-30(13-16-37(33)58-20-18-45)24-35(44(56)57)48-40(52)28(3)47-42(39)54/h12-17,22-23,25,28,35-36,39,51H,5-11,18-21,24,26,45-46H2,1-4H3,(H,47,54)(H,48,52)(H,49,53)(H,56,57)
• InChIKey: SAEXSEBQCFLUHY-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 235.64 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.00
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The IUPAC name of 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 123696178) is 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

What is the SMILES notation for 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The canonical SMILES for 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is CCCCCCCCc1ccc(C(=O)NC(CO)C(=O)N(C)C2C(=O)NC(C)C(=O)NC(C(=O)O)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

What is the InChIKey of 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

The InChIKey is SAEXSEBQCFLUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H60N6O9/c1-5-6-7-8-9-10-11-29-12-15-32(27(2)22-29)41(53)49-36(26-51)43(55)50(4)39-31-14-17-38(59-21-19-46)34(25-31)33-23-30(13-16-37(33)58-20-18-45)24-35(44(56)57)48-40(52)28(3)47-42(39)54/h12-17,22-23,25,28,35-36,39,51H,5-11,18-21,24,26,45-46H2,1-4H3,(H,47,54)(H,48,52)(H,49,53)(H,56,57).

What are the key properties of 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?

3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 817.00 g/mol, XLogP of 3.16, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,18-bis(2-aminoethoxy)-14-[[3-hydroxy-2-[(2-methyl-4-octylbenzoyl)amino]propanoyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 123696178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).