[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate

C37H54ClN3O11 — CID 145028494

About [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate

[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate (PubChem CID 145028494) has the molecular formula C37H54ClN3O11 and a molecular weight of 752.30 g/mol. Its IUPAC name is [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate.

Molecular Properties

• Compound Name: [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate
• PubChem CID: 145028494
• Molecular Formula: C37H54ClN3O11
• Molecular Weight: 752.30 g/mol
• Exact Mass: 751.34
• IUPAC Name: [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate
• SMILES: CCOCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)C(O)(NC=O)CC(OC)C(C)C2OC12C
• InChI: InChI=1S/C37H54ClN3O11/c1-11-50-20-32(44)40(6)24(4)35(45)51-30-18-31(43)41(7)26-16-25(17-27(47-8)33(26)38)15-22(2)13-12-14-29(49-10)37(46,39-21-42)19-28(48-9)23(3)34-36(30,5)52-34/h12-14,16-17,21,23-24,28-30,34,46H,11,15,18-20H2,1-10H3,(H,39,42)/b14-12+,22-13+
• InChIKey: AQWHYQHXYMSOPR-OAHJFGPKSA-N
• XLogP: 3.20
• TPSA: 165.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.30
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate?

The IUPAC name of [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate (CID 145028494) is [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate.

What is the SMILES notation for [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate?

The canonical SMILES for [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate is CCOCC(=O)N(C)C(C)C(=O)OC1CC(=O)N(C)c2cc(cc(OC)c2Cl)C/C(C)=C/C=C/C(OC)C(O)(NC=O)CC(OC)C(C)C2OC12C.

What is the InChIKey of [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate?

The InChIKey is AQWHYQHXYMSOPR-OAHJFGPKSA-N. The full InChI is InChI=1S/C37H54ClN3O11/c1-11-50-20-32(44)40(6)24(4)35(45)51-30-18-31(43)41(7)26-16-25(17-27(47-8)33(26)38)15-22(2)13-12-14-29(49-10)37(46,39-21-42)19-28(48-9)23(3)34-36(30,5)52-34/h12-14,16-17,21,23-24,28-30,34,46H,11,15,18-20H2,1-10H3,(H,39,42)/b14-12+,22-13+.

What are the key properties of [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate?

[(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate has a molecular weight of 752.30 g/mol, XLogP of 3.20, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(14E,16E)-22-chloro-12-formamido-12-hydroxy-10,13,21-trimethoxy-2,6,9,17-tetramethyl-3-oxo-7-oxa-2-azatricyclo[17.3.1.06,8]tricosa-1(22),14,16,19(23),20-pentaen-5-yl] 2-[(2-ethoxyacetyl)-methylamino]propanoate is sourced from PubChem (CID 145028494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).