[(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

C31H37NO8 — CID 173472263

About [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate

[(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (PubChem CID 173472263) has the molecular formula C31H37NO8 and a molecular weight of 551.64 g/mol. Its IUPAC name is [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

Molecular Properties

• Compound Name: [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• PubChem CID: 173472263
• Molecular Formula: C31H37NO8
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.25
• IUPAC Name: [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate
• SMILES: COCOc1cc(OC)cc2c1C(=O)N[C@@H](C)C/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)OC1CC=C2
• InChI: InChI=1S/C31H37NO8/c1-20-11-9-15-24(38-30(34)21-12-7-6-8-13-21)28-25(39-31(2,3)40-28)16-10-14-22-17-23(36-5)18-26(37-19-35-4)27(22)29(33)32-20/h6-10,12-15,17-18,20,24-25,28H,11,16,19H2,1-5H3,(H,32,33)/b14-10?,15-9-/t20-,24?,25?,28+/m0/s1
• InChIKey: PDMUIWTZUUCRAP-WSJYYHQLSA-N
• XLogP: 4.91
• TPSA: 101.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The IUPAC name of [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate (CID 173472263) is [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate.

What is the SMILES notation for [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The canonical SMILES for [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is COCOc1cc(OC)cc2c1C(=O)N[C@@H](C)C/C=C\C(OC(=O)c1ccccc1)[C@H]1OC(C)(C)OC1CC=C2.

What is the InChIKey of [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

The InChIKey is PDMUIWTZUUCRAP-WSJYYHQLSA-N. The full InChI is InChI=1S/C31H37NO8/c1-20-11-9-15-24(38-30(34)21-12-7-6-8-13-21)28-25(39-31(2,3)40-28)16-10-14-22-17-23(36-5)18-26(37-19-35-4)27(22)29(33)32-20/h6-10,12-15,17-18,20,24-25,28H,11,16,19H2,1-5H3,(H,32,33)/b14-10?,15-9-/t20-,24?,25?,28+/m0/s1.

What are the key properties of [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate?

[(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate has a molecular weight of 551.64 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(9S,11Z,14S)-20-methoxy-18-(methoxymethoxy)-7,7,14-trimethyl-16-oxo-6,8-dioxa-15-azatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-10-yl] benzoate is sourced from PubChem (CID 173472263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).