12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

C37H31NO8 — CID 10897402

About 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (PubChem CID 10897402) has the molecular formula C37H31NO8 and a molecular weight of 617.65 g/mol. Its IUPAC name is 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.

Molecular Properties

• Compound Name: 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
• PubChem CID: 10897402
• Molecular Formula: C37H31NO8
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.20
• IUPAC Name: 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one
• SMILES: COc1ccc(-c2c3c4cc(OC)c(OCc5ccccc5)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1OC
• InChI: InChI=1S/C37H31NO8/c1-40-26-12-11-23(16-28(26)41-2)33-34-25-18-31(44-5)32(45-20-21-9-7-6-8-10-21)19-27(25)46-37(39)36(34)38-14-13-22-15-29(42-3)30(43-4)17-24(22)35(33)38/h6-19H,20H2,1-5H3
• InChIKey: GDNBKGHEKNBQGQ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 90.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

The IUPAC name of 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one (CID 10897402) is 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one.

What is the SMILES notation for 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

The canonical SMILES for 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is COc1ccc(-c2c3c4cc(OC)c(OCc5ccccc5)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1OC.

What is the InChIKey of 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

The InChIKey is GDNBKGHEKNBQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31NO8/c1-40-26-12-11-23(16-28(26)41-2)33-34-25-18-31(44-5)32(45-20-21-9-7-6-8-10-21)19-27(25)46-37(39)36(34)38-14-13-22-15-29(42-3)30(43-4)17-24(22)35(33)38/h6-19H,20H2,1-5H3.

What are the key properties of 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one?

12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one has a molecular weight of 617.65 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3,4-dimethoxyphenyl)-8,16,17-trimethoxy-7-phenylmethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one is sourced from PubChem (CID 10897402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).