(3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione

C28H37ClN2O7 — CID 5373233

About (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione

(3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione (PubChem CID 5373233) has the molecular formula C28H37ClN2O7 and a molecular weight of 549.06 g/mol. Its IUPAC name is (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione.

Molecular Properties

• Compound Name: (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
• PubChem CID: 5373233
• Molecular Formula: C28H37ClN2O7
• Molecular Weight: 549.06 g/mol
• Exact Mass: 548.23
• IUPAC Name: (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC(O)/C(C)=C/C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C28H37ClN2O7/c1-16-8-7-9-24(37-6)28(35)15-23(38-27(34)30-28)18(3)11-17(2)21(32)14-25(33)31(4)20-12-19(10-16)13-22(36-5)26(20)29/h7-9,11-13,18,21,23-24,32,35H,10,14-15H2,1-6H3,(H,30,34)/b9-7+,16-8+,17-11+
• InChIKey: VOMDBFPWVHDWOX-XRBZWANYSA-N
• XLogP: 3.91
• TPSA: 117.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.06
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
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 (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?

The IUPAC name of (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione (CID 5373233) is (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione.

What is the SMILES notation for (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?

The canonical SMILES for (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione is COc1cc2cc(c1Cl)N(C)C(=O)CC(O)/C(C)=C/C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?

The InChIKey is VOMDBFPWVHDWOX-XRBZWANYSA-N. The full InChI is InChI=1S/C28H37ClN2O7/c1-16-8-7-9-24(37-6)28(35)15-23(38-27(34)30-28)18(3)11-17(2)21(32)14-25(33)31(4)20-12-19(10-16)13-22(36-5)26(20)29/h7-9,11-13,18,21,23-24,32,35H,10,14-15H2,1-6H3,(H,30,34)/b9-7+,16-8+,17-11+.

What are the key properties of (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione?

(3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione has a molecular weight of 549.06 g/mol, XLogP of 3.91, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E,14E)-21-chloro-8,16-dihydroxy-7,22-dimethoxy-3,13,15,19-tetramethyl-11-oxa-9,19-diazatricyclo[18.3.1.18,12]pentacosa-1(24),3,5,14,20,22-hexaene-10,18-dione is sourced from PubChem (CID 5373233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).