15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone

C47H44N2O5 — CID 54768867

About 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone

15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone (PubChem CID 54768867) has the molecular formula C47H44N2O5 and a molecular weight of 716.88 g/mol. Its IUPAC name is 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone.

Molecular Properties

• Compound Name: 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
• PubChem CID: 54768867
• Molecular Formula: C47H44N2O5
• Molecular Weight: 716.88 g/mol
• Exact Mass: 716.33
• IUPAC Name: 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
• SMILES: CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5ccc6c7c(=O)n(Cc8ccc(CO)cc8)c(=O)c7c7cc(c2c3c7c6c54)C1=O
• InChI: InChI=1S/C47H44N2O5/c1-3-5-7-9-13-30(14-10-8-6-4-2)49-44(51)34-23-22-32-31-15-11-12-29-20-21-33-40(37(29)31)41-35(24-36(45(49)52)38(34)39(32)41)43-42(33)46(53)48(47(43)54)25-27-16-18-28(26-50)19-17-27/h11-12,15-24,30,50H,3-10,13-14,25-26H2,1-2H3
• InChIKey: ZFBJKUUYFRZVMV-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 96.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.88
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone?

The IUPAC name of 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone (CID 54768867) is 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone.

What is the SMILES notation for 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone?

The canonical SMILES for 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone is CCCCCCC(CCCCCC)N1C(=O)c2ccc3c4cccc5ccc6c7c(=O)n(Cc8ccc(CO)cc8)c(=O)c7c7cc(c2c3c7c6c54)C1=O.

What is the InChIKey of 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone?

The InChIKey is ZFBJKUUYFRZVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N2O5/c1-3-5-7-9-13-30(14-10-8-6-4-2)49-44(51)34-23-22-32-31-15-11-12-29-20-21-33-40(37(29)31)41-35(24-36(45(49)52)38(34)39(32)41)43-42(33)46(53)48(47(43)54)25-27-16-18-28(26-50)19-17-27/h11-12,15-24,30,50H,3-10,13-14,25-26H2,1-2H3.

What are the key properties of 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone?

15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone has a molecular weight of 716.88 g/mol, XLogP of 9.89, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone is sourced from PubChem (CID 54768867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).