(11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate

C33H45NO7 — CID 162930919

About (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate

(11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate (PubChem CID 162930919) has the molecular formula C33H45NO7 and a molecular weight of 567.72 g/mol. Its IUPAC name is (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate
• PubChem CID: 162930919
• Molecular Formula: C33H45NO7
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.32
• IUPAC Name: (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate
• SMILES: CCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC(=O)C=Cc5ccccc5)C(O)(C(OC)C23)C14
• InChI: InChI=1S/C33H45NO7/c1-6-34-18-30(2)15-14-23(39-4)32-21-16-20-22(38-3)17-31(36,33(37,29(32)34)28(40-5)27(30)32)25(21)26(20)41-24(35)13-12-19-10-8-7-9-11-19/h7-13,20-23,25-29,36-37H,6,14-18H2,1-5H3
• InChIKey: SJZWBVMZCIGKBJ-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate?

The IUPAC name of (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate (CID 162930919) is (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate.

What is the SMILES notation for (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate?

The canonical SMILES for (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate is CCN1CC2(C)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC(=O)C=Cc5ccccc5)C(O)(C(OC)C23)C14.

What is the InChIKey of (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate?

The InChIKey is SJZWBVMZCIGKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45NO7/c1-6-34-18-30(2)15-14-23(39-4)32-21-16-20-22(38-3)17-31(36,33(37,29(32)34)28(40-5)27(30)32)25(21)26(20)41-24(35)13-12-19-10-8-7-9-11-19/h7-13,20-23,25-29,36-37H,6,14-18H2,1-5H3.

What are the key properties of (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate?

(11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate has a molecular weight of 567.72 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11-ethyl-8,9-dihydroxy-6,16,18-trimethoxy-13-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) 3-phenylprop-2-enoate is sourced from PubChem (CID 162930919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).