6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

C28H40ClN3O7 — CID 163173048

About 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone (PubChem CID 163173048) has the molecular formula C28H40ClN3O7 and a molecular weight of 566.10 g/mol. Its IUPAC name is 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
• PubChem CID: 163173048
• Molecular Formula: C28H40ClN3O7
• Molecular Weight: 566.10 g/mol
• Exact Mass: 565.26
• IUPAC Name: 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
• SMILES: CC1=CC(C)CC(C)OC(=O)C(C)NC(=O)C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)C(CO)NC(=O)C(C)C1
• InChI: InChI=1S/C28H40ClN3O7/c1-15-9-16(2)11-18(4)39-28(38)19(5)30-26(36)23(13-20-7-8-24(34)21(29)12-20)32(6)27(37)22(14-33)31-25(35)17(3)10-15/h7-9,12,16-19,22-23,33-34H,10-11,13-14H2,1-6H3,(H,30,36)(H,31,35)
• InChIKey: WDSBWVUCICAVHQ-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 145.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.10
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?

The IUPAC name of 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone (CID 163173048) is 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone.

What is the SMILES notation for 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?

The canonical SMILES for 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone is CC1=CC(C)CC(C)OC(=O)C(C)NC(=O)C(Cc2ccc(O)c(Cl)c2)N(C)C(=O)C(CO)NC(=O)C(C)C1.

What is the InChIKey of 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?

The InChIKey is WDSBWVUCICAVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN3O7/c1-15-9-16(2)11-18(4)39-28(38)19(5)30-26(36)23(13-20-7-8-24(34)21(29)12-20)32(6)27(37)22(14-33)31-25(35)17(3)10-15/h7-9,12,16-19,22-23,33-34H,10-11,13-14H2,1-6H3,(H,30,36)(H,31,35).

What are the key properties of 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone?

6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone has a molecular weight of 566.10 g/mol, XLogP of 2.34, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3-chloro-4-hydroxyphenyl)methyl]-9-(hydroxymethyl)-3,7,12,14,16,18-hexamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone is sourced from PubChem (CID 163173048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).