16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

C53H58N3O6- — CID 162792005

About 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate

16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (PubChem CID 162792005) has the molecular formula C53H58N3O6- and a molecular weight of 833.06 g/mol. Its IUPAC name is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.

Molecular Properties

• Compound Name: 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
• PubChem CID: 162792005
• Molecular Formula: C53H58N3O6-
• Molecular Weight: 833.06 g/mol
• Exact Mass: 832.43
• IUPAC Name: 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
• SMILES: CC(CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1)C1CCC(CO)c2ccccc2C1
• InChI: InChI=1S/C53H59N3O6/c1-34(37-17-18-41(33-57)43-12-6-5-9-38(43)30-37)8-3-2-4-11-42(58)20-14-35-16-23-50(60)52(29-35)62-27-25-36-15-22-49(59)47(28-36)46-32-51(61)45-24-26-56-48(45)13-7-10-39-31-40(53(54)55)19-21-44(39)46/h4-6,9,11-12,15-16,19,21-24,26,28-29,31,34,37,41,46,53,57,59-61H,2-3,8,13-14,17-18,20,25,27,30,32-33,54-55H2,1H3/p-1
• InChIKey: QFFOLHCVXZNISD-UHFFFAOYSA-M
• XLogP: 8.09
• TPSA: 174.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.06
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?

The IUPAC name of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate (CID 162792005) is 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate.

What is the SMILES notation for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?

The canonical SMILES for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is CC(CCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3CC([O-])=C4C=CN=C4CC#Cc4cc(C(N)N)ccc43)c2)c1)C1CCC(CO)c2ccccc2C1.

What is the InChIKey of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?

The InChIKey is QFFOLHCVXZNISD-UHFFFAOYSA-M. The full InChI is InChI=1S/C53H59N3O6/c1-34(37-17-18-41(33-57)43-12-6-5-9-38(43)30-37)8-3-2-4-11-42(58)20-14-35-16-23-50(60)52(29-35)62-27-25-36-15-22-49(59)47(28-36)46-32-51(61)45-24-26-56-48(45)13-7-10-39-31-40(53(54)55)19-21-44(39)46/h4-6,9,11-12,15-16,19,21-24,26,28-29,31,34,37,41,46,53,57,59-61H,2-3,8,13-14,17-18,20,25,27,30,32-33,54-55H2,1H3/p-1.

What are the key properties of 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate?

16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate has a molecular weight of 833.06 g/mol, XLogP of 8.09, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[9-[9-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl]-3-oxodec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate is sourced from PubChem (CID 162792005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).