(16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol

C30H42N4O6 — CID 143377070

About (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol

(16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol (PubChem CID 143377070) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol.

Molecular Properties

• Compound Name: (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol
• PubChem CID: 143377070
• Molecular Formula: C30H42N4O6
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.31
• IUPAC Name: (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol
• SMILES: CCC(C)C1NCCOc2ccccc2/C=C/CNC(=O)CNC(=O)C(CO)N(C)C1=O.Cc1ccc(O)cc1
• InChI: InChI=1S/C23H34N4O5.C7H8O/c1-4-16(2)21-23(31)27(3)18(15-28)22(30)26-14-20(29)24-11-7-9-17-8-5-6-10-19(17)32-13-12-25-21;1-6-2-4-7(8)5-3-6/h5-10,16,18,21,25,28H,4,11-15H2,1-3H3,(H,24,29)(H,26,30);2-5,8H,1H3/b9-7+
• InChIKey: VNKAEQDLYSXBAN-BXTVWIJMSA-N
• XLogP: 1.85
• TPSA: 140.23 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol?

The IUPAC name of (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol (CID 143377070) is (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol.

What is the SMILES notation for (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol?

The canonical SMILES for (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol is CCC(C)C1NCCOc2ccccc2/C=C/CNC(=O)CNC(=O)C(CO)N(C)C1=O.Cc1ccc(O)cc1.

What is the InChIKey of (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol?

The InChIKey is VNKAEQDLYSXBAN-BXTVWIJMSA-N. The full InChI is InChI=1S/C23H34N4O5.C7H8O/c1-4-16(2)21-23(31)27(3)18(15-28)22(30)26-14-20(29)24-11-7-9-17-8-5-6-10-19(17)32-13-12-25-21;1-6-2-4-7(8)5-3-6/h5-10,16,18,21,25,28H,4,11-15H2,1-3H3,(H,24,29)(H,26,30);2-5,8H,1H3/b9-7+;.

What are the key properties of (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol?

(16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol has a molecular weight of 554.69 g/mol, XLogP of 1.85, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (16E)-6-butan-2-yl-9-(hydroxymethyl)-8-methyl-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),16,18,20-tetraene-7,10,13-trione;4-methylphenol is sourced from PubChem (CID 143377070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).