3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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

C47H63N5O8 — CID 123768169

About 3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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 123768169) has the molecular formula C47H63N5O8 and a molecular weight of 826.05 g/mol. Its IUPAC name is 3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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: 123768169
• Molecular Formula: C47H63N5O8
• Molecular Weight: 826.05 g/mol
• Exact Mass: 825.47
• IUPAC Name: 3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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: CCCCCCCCCc1ccc(C(/C=C\CC(=O)NCCC(=O)NCCN(C)C2C(=O)NCC(=O)NC(C(=O)O)Cc3ccc(O)c(c3)-c3cc2ccc3O)CC)cc1
• InChI: InChI=1S/C47H63N5O8/c1-4-6-7-8-9-10-11-13-32-16-19-35(20-17-32)34(5-2)14-12-15-42(55)48-25-24-43(56)49-26-27-52(3)45-36-21-23-41(54)38(30-36)37-28-33(18-22-40(37)53)29-39(47(59)60)51-44(57)31-50-46(45)58/h12,14,16-23,28,30,34,39,45,53-54H,4-11,13,15,24-27,29,31H2,1-3H3,(H,48,55)(H,49,56)(H,50,58)(H,51,57)(H,59,60)/b14-12-
• InChIKey: TZXDHBZXOQEGFF-OWBHPGMISA-N
• XLogP: 6.04
• TPSA: 197.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.05
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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 123768169) is 3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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 CCCCCCCCCc1ccc(C(/C=C\CC(=O)NCCC(=O)NCCN(C)C2C(=O)NCC(=O)NC(C(=O)O)Cc3ccc(O)c(c3)-c3cc2ccc3O)CC)cc1.

What is the InChIKey of 3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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 TZXDHBZXOQEGFF-OWBHPGMISA-N. The full InChI is InChI=1S/C47H63N5O8/c1-4-6-7-8-9-10-11-13-32-16-19-35(20-17-32)34(5-2)14-12-15-42(55)48-25-24-43(56)49-26-27-52(3)45-36-21-23-41(54)38(30-36)37-28-33(18-22-40(37)53)29-39(47(59)60)51-44(57)31-50-46(45)58/h12,14,16-23,28,30,34,39,45,53-54H,4-11,13,15,24-27,29,31H2,1-3H3,(H,48,55)(H,49,56)(H,50,58)(H,51,57)(H,59,60)/b14-12-.

What are the key properties of 3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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 826.05 g/mol, XLogP of 6.04, 21 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,18-dihydroxy-14-[methyl-[2-[3-[[(Z)-5-(4-nonylphenyl)hept-3-enoyl]amino]propanoylamino]ethyl]amino]-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 123768169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).