[(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate

C28H39ClN2O6 — CID 166933320

About [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate

[(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate (PubChem CID 166933320) has the molecular formula C28H39ClN2O6 and a molecular weight of 535.08 g/mol. Its IUPAC name is [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate.

Molecular Properties

• Compound Name: [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate
• PubChem CID: 166933320
• Molecular Formula: C28H39ClN2O6
• Molecular Weight: 535.08 g/mol
• Exact Mass: 534.25
• IUPAC Name: [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate
• SMILES: COc1cc2cc(c1Cl)N(C)C(=O)CC[C@@]1(C)OC1[C@H](C)C(OC=O)CC(N)C(OC)/C=C/C=C(\C)C2
• InChI: InChI=1S/C28H39ClN2O6/c1-17-8-7-9-22(34-5)20(30)15-23(36-16-32)18(2)27-28(3,37-27)11-10-25(33)31(4)21-13-19(12-17)14-24(35-6)26(21)29/h7-9,13-14,16,18,20,22-23,27H,10-12,15,30H2,1-6H3/b9-7+,17-8+/t18-,20?,22?,23?,27?,28-/m1/s1
• InChIKey: CWOTYEKFSUKYQL-QHUKWHMOSA-N
• XLogP: 4.22
• TPSA: 103.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.08
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate?

The IUPAC name of [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate (CID 166933320) is [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate.

What is the SMILES notation for [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate?

The canonical SMILES for [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate is COc1cc2cc(c1Cl)N(C)C(=O)CC[C@@]1(C)OC1[C@H](C)C(OC=O)CC(N)C(OC)/C=C/C=C(\C)C2.

What is the InChIKey of [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate?

The InChIKey is CWOTYEKFSUKYQL-QHUKWHMOSA-N. The full InChI is InChI=1S/C28H39ClN2O6/c1-17-8-7-9-22(34-5)20(30)15-23(36-16-32)18(2)27-28(3,37-27)11-10-25(33)31(4)21-13-19(12-17)14-24(35-6)26(21)29/h7-9,13-14,16,18,20,22-23,27H,10-12,15,30H2,1-6H3/b9-7+,17-8+/t18-,20?,22?,23?,27?,28-/m1/s1.

What are the key properties of [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate?

[(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate has a molecular weight of 535.08 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,9R,14E,16E)-12-amino-22-chloro-13,21-dimethoxy-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-10-yl] formate is sourced from PubChem (CID 166933320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).