(11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate

C37H52N2O10 — CID 162927475

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

(11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate (PubChem CID 162927475) has the molecular formula C37H52N2O10 and a molecular weight of 684.83 g/mol. Its IUPAC name is (11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate.

Molecular Properties

• Compound Name: (11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate
• PubChem CID: 162927475
• Molecular Formula: C37H52N2O10
• Molecular Weight: 684.83 g/mol
• Exact Mass: 684.36
• IUPAC Name: (11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate
• SMILES: CCN1CC2(COC(=O)c3ccccc3NC(=O)CC(C)C(=O)OC)CCC(OC)C34C5CC6CCC(O)(C5C6OC)C(O)(C(OC)C23)C14
• InChI: InChI=1S/C37H52N2O10/c1-7-39-18-34(19-49-32(42)22-10-8-9-11-24(22)38-26(40)16-20(2)31(41)48-6)14-13-25(45-3)36-23-17-21-12-15-35(43,27(23)28(21)46-4)37(44,33(36)39)30(47-5)29(34)36/h8-11,20-21,23,25,27-30,33,43-44H,7,12-19H2,1-6H3,(H,38,40)
• InChIKey: PQUGXRLCDABVSU-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 153.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.83
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate (CID 162927475) is (11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate.

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

The canonical SMILES for (11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate is CCN1CC2(COC(=O)c3ccccc3NC(=O)CC(C)C(=O)OC)CCC(OC)C34C5CC6CCC(O)(C5C6OC)C(O)(C(OC)C23)C14.

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

The InChIKey is PQUGXRLCDABVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O10/c1-7-39-18-34(19-49-32(42)22-10-8-9-11-24(22)38-26(40)16-20(2)31(41)48-6)14-13-25(45-3)36-23-17-21-12-15-35(43,27(23)28(21)46-4)37(44,33(36)39)30(47-5)29(34)36/h8-11,20-21,23,25,27-30,33,43-44H,7,12-19H2,1-6H3,(H,38,40).

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

(11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate has a molecular weight of 684.83 g/mol, XLogP of 2.65, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11-ethyl-8,9-dihydroxy-4,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 2-[(4-methoxy-3-methyl-4-oxobutanoyl)amino]benzoate is sourced from PubChem (CID 162927475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).