[(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride

C30H42ClNO7 — CID 23375313

About [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride

[(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride (PubChem CID 23375313) has the molecular formula C30H42ClNO7 and a molecular weight of 564.12 g/mol. Its IUPAC name is [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride.

Molecular Properties

• Compound Name: [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride
• PubChem CID: 23375313
• Molecular Formula: C30H42ClNO7
• Molecular Weight: 564.12 g/mol
• Exact Mass: 563.26
• IUPAC Name: [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride
• SMILES: CCN1C[C@@H]2CC[C@@H](OC)[C@@]34C5C[C@]6(O)C(OC(=O)c7ccc(OC)cc7)C5[C@](O)(C[C@@H]6OC)[C@H](C[C@H]23)C14.Cl
• InChI: InChI=1S/C30H41NO7.ClH/c1-5-31-15-17-8-11-22(36-3)30-19(17)12-20(25(30)31)28(33)14-23(37-4)29(34)13-21(30)24(28)26(29)38-27(32)16-6-9-18(35-2)10-7-16;/h6-7,9-10,17,19-26,33-34H,5,8,11-15H2,1-4H3;1H/t17-,19+,20+,21?,22+,23-,24?,25?,26?,28-,29+,30-;/m0./s1
• InChIKey: OTWHFNPJXVKZPR-ZBDXRVMXSA-N
• XLogP: 2.92
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.12
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride?

The IUPAC name of [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride (CID 23375313) is [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride.

What is the SMILES notation for [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride?

The canonical SMILES for [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride is CCN1C[C@@H]2CC[C@@H](OC)[C@@]34C5C[C@]6(O)C(OC(=O)c7ccc(OC)cc7)C5[C@](O)(C[C@@H]6OC)[C@H](C[C@H]23)C14.Cl.

What is the InChIKey of [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride?

The InChIKey is OTWHFNPJXVKZPR-ZBDXRVMXSA-N. The full InChI is InChI=1S/C30H41NO7.ClH/c1-5-31-15-17-8-11-22(36-3)30-19(17)12-20(25(30)31)28(33)14-23(37-4)29(34)13-21(30)24(28)26(29)38-27(32)16-6-9-18(35-2)10-7-16;/h6-7,9-10,17,19-26,33-34H,5,8,11-15H2,1-4H3;1H/t17-,19+,20+,21?,22+,23-,24?,25?,26?,28-,29+,30-;/m0./s1.

What are the key properties of [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride?

[(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride has a molecular weight of 564.12 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5R,6S,8S,9R,13R,16R,17R)-11-ethyl-5,8-dihydroxy-6,16-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate;hydrochloride is sourced from PubChem (CID 23375313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).