[(1R,4R,5S,6S,8S)-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

C30H41NO7 — CID 10008058

About [(1R,4R,5S,6S,8S)-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

[(1R,4R,5S,6S,8S)-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 (PubChem CID 10008058) has the molecular formula C30H41NO7 and a molecular weight of 527.66 g/mol. Its IUPAC name is [(1R,4R,5S,6S,8S)-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.

Molecular Properties

• Compound Name: [(1R,4R,5S,6S,8S)-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
• PubChem CID: 10008058
• Molecular Formula: C30H41NO7
• Molecular Weight: 527.66 g/mol
• Exact Mass: 527.29
• IUPAC Name: [(1R,4R,5S,6S,8S)-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
• SMILES: CCN1CC2CCC(OC)[C@@]34C2CC(C13)[C@@]1(O)C[C@H](OC)[C@@]2(O)CC4C1C2OC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C30H41NO7/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/t17?,19?,20?,21?,22?,23-,24?,25?,26?,28-,29-,30-/m0/s1
• InChIKey: IRKIPQJILMFVEY-GIVGTCELSA-N
• XLogP: 2.50
• TPSA: 97.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.66
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5S,6S,8S)-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?

The IUPAC name of [(1R,4R,5S,6S,8S)-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 (CID 10008058) is [(1R,4R,5S,6S,8S)-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.

What is the SMILES notation for [(1R,4R,5S,6S,8S)-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?

The canonical SMILES for [(1R,4R,5S,6S,8S)-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 is CCN1CC2CCC(OC)[C@@]34C2CC(C13)[C@@]1(O)C[C@H](OC)[C@@]2(O)CC4C1C2OC(=O)c1ccc(OC)cc1.

What is the InChIKey of [(1R,4R,5S,6S,8S)-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?

The InChIKey is IRKIPQJILMFVEY-GIVGTCELSA-N. The full InChI is InChI=1S/C30H41NO7/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/t17?,19?,20?,21?,22?,23-,24?,25?,26?,28-,29-,30-/m0/s1.

What are the key properties of [(1R,4R,5S,6S,8S)-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?

[(1R,4R,5S,6S,8S)-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 has a molecular weight of 527.66 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R,5S,6S,8S)-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 is sourced from PubChem (CID 10008058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).