[(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

C33H41NO9 — CID 173470988

About [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

[(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (PubChem CID 173470988) has the molecular formula C33H41NO9 and a molecular weight of 595.69 g/mol. Its IUPAC name is [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

Molecular Properties

• Compound Name: [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• PubChem CID: 173470988
• Molecular Formula: C33H41NO9
• Molecular Weight: 595.69 g/mol
• Exact Mass: 595.28
• IUPAC Name: [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• SMILES: COCOc1cc(OCCN)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)C1OC(C)(C)OC1CC=C2
• InChI: InChI=1S/C33H41NO9/c1-21-14-15-26(41-31(35)23-10-7-6-8-11-23)30-27(42-33(3,4)43-30)13-9-12-24-18-25(38-17-16-34)19-28(39-20-37-5)29(24)32(36)40-22(21)2/h6-12,14-15,18-19,21-22,26-27,30H,13,16-17,20,34H2,1-5H3/b12-9?,15-14-/t21-,22?,26?,27?,30?/m1/s1
• InChIKey: UDRPEFDSVCKICR-AWJCGNBXSA-N
• XLogP: 4.91
• TPSA: 124.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.69
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The IUPAC name of [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (CID 173470988) is [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

What is the SMILES notation for [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The canonical SMILES for [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is COCOc1cc(OCCN)cc2c1C(=O)OC(C)[C@H](C)/C=C\C(OC(=O)c1ccccc1)C1OC(C)(C)OC1CC=C2.

What is the InChIKey of [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The InChIKey is UDRPEFDSVCKICR-AWJCGNBXSA-N. The full InChI is InChI=1S/C33H41NO9/c1-21-14-15-26(41-31(35)23-10-7-6-8-11-23)30-27(42-33(3,4)43-30)13-9-12-24-18-25(38-17-16-34)19-28(39-20-37-5)29(24)32(36)40-22(21)2/h6-12,14-15,18-19,21-22,26-27,30H,13,16-17,20,34H2,1-5H3/b12-9?,15-14-/t21-,22?,26?,27?,30?/m1/s1.

What are the key properties of [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

[(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate has a molecular weight of 595.69 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(11Z,13R)-20-(2-aminoethoxy)-18-(methoxymethoxy)-7,7,13,14-tetramethyl-16-oxo-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is sourced from PubChem (CID 173470988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).