(14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

C28H40IN3O6 — CID 5469060

About (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone

(14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone (PubChem CID 5469060) has the molecular formula C28H40IN3O6 and a molecular weight of 641.55 g/mol. Its IUPAC name is (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone.

Molecular Properties

• Compound Name: (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
• PubChem CID: 5469060
• Molecular Formula: C28H40IN3O6
• Molecular Weight: 641.55 g/mol
• Exact Mass: 641.20
• IUPAC Name: (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone
• SMILES: C/C1=C/C(C)CC(C)OC(=O)C(C)NC(=O)C(Cc2ccc(O)c(I)c2)N(C)C(=O)C(C)NC(=O)C(C)C1
• InChI: InChI=1S/C28H40IN3O6/c1-15-10-16(2)12-18(4)38-28(37)20(6)31-26(35)23(14-21-8-9-24(33)22(29)13-21)32(7)27(36)19(5)30-25(34)17(3)11-15/h8-10,13,16-20,23,33H,11-12,14H2,1-7H3,(H,30,34)(H,31,35)/b15-10-
• InChIKey: QMYRWKWZINECMT-GDNBJRDFSA-N
• XLogP: 3.32
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.55
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone (CID 5469060) is (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone.

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

The canonical SMILES for (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone is C/C1=C/C(C)CC(C)OC(=O)C(C)NC(=O)C(Cc2ccc(O)c(I)c2)N(C)C(=O)C(C)NC(=O)C(C)C1.

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

The InChIKey is QMYRWKWZINECMT-GDNBJRDFSA-N. The full InChI is InChI=1S/C28H40IN3O6/c1-15-10-16(2)12-18(4)38-28(37)20(6)31-26(35)23(14-21-8-9-24(33)22(29)13-21)32(7)27(36)19(5)30-25(34)17(3)11-15/h8-10,13,16-20,23,33H,11-12,14H2,1-7H3,(H,30,34)(H,31,35)/b15-10-.

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

(14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone has a molecular weight of 641.55 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z)-6-[(4-hydroxy-3-iodophenyl)methyl]-3,7,9,12,14,16,18-heptamethyl-1-oxa-4,7,10-triazacyclooctadec-14-ene-2,5,8,11-tetrone is sourced from PubChem (CID 5469060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).