11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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

C37H53N7O9 — CID 123590182

About 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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

11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 123590182) has the molecular formula C37H53N7O9 and a molecular weight of 739.87 g/mol. Its IUPAC name is 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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: 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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: 123590182
• Molecular Formula: C37H53N7O9
• Molecular Weight: 739.87 g/mol
• Exact Mass: 739.39
• IUPAC Name: 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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: CCCCCCCC(=O)NCCC(=O)NC(CCCCN)C(=O)N(C)C1C(=O)NC(N)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C37H53N7O9/c1-3-4-5-6-7-11-30(47)40-18-16-31(48)41-26(10-8-9-17-38)36(51)44(2)32-23-13-15-29(46)25(21-23)24-19-22(12-14-28(24)45)20-27(37(52)53)42-35(50)33(39)43-34(32)49/h12-15,19,21,26-27,32-33,45-46H,3-11,16-18,20,38-39H2,1-2H3,(H,40,47)(H,41,48)(H,42,50)(H,43,49)(H,52,53)
• InChIKey: KIRDUAPQTGMDJK-UHFFFAOYSA-N
• XLogP: 1.27
• TPSA: 266.51 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.87
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	9
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 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 123590182) is 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 CCCCCCCC(=O)NCCC(=O)NC(CCCCN)C(=O)N(C)C1C(=O)NC(N)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O.

What is the InChIKey of 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 KIRDUAPQTGMDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H53N7O9/c1-3-4-5-6-7-11-30(47)40-18-16-31(48)41-26(10-8-9-17-38)36(51)44(2)32-23-13-15-29(46)25(21-23)24-19-22(12-14-28(24)45)20-27(37(52)53)42-35(50)33(39)43-34(32)49/h12-15,19,21,26-27,32-33,45-46H,3-11,16-18,20,38-39H2,1-2H3,(H,40,47)(H,41,48)(H,42,50)(H,43,49)(H,52,53).

What are the key properties of 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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?

11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 739.87 g/mol, XLogP of 1.27, 17 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-amino-14-[[6-amino-2-[3-(octanoylamino)propanoylamino]hexanoyl]-methylamino]-3,18-dihydroxy-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 123590182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).