[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

C37H50N2O9 — CID 162077182

About [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate

[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 162077182) has the molecular formula C37H50N2O9 and a molecular weight of 666.81 g/mol. Its IUPAC name is [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• PubChem CID: 162077182
• Molecular Formula: C37H50N2O9
• Molecular Weight: 666.81 g/mol
• Exact Mass: 666.35
• IUPAC Name: [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
• SMILES: CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](C)[C@@]34C2C(OC)[C@@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
• InChI: InChI=1S/C37H50N2O9/c1-7-38-17-34(18-48-32(42)21-10-8-9-11-24(21)39-26(40)14-19(2)31(39)41)13-12-20(3)36-23-15-22-25(45-4)16-35(43,27(23)28(22)46-5)37(44,33(36)38)30(47-6)29(34)36/h8-11,19-20,22-23,25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,20-,22+,23+,25-,27+,28-,29?,30?,33?,34-,35+,36+,37+/m0/s1
• InChIKey: SLQXEUHSVDYVNJ-RWDGUEOGSA-N
• XLogP: 2.66
• TPSA: 135.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.81
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The IUPAC name of [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate (CID 162077182) is [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate.

What is the SMILES notation for [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The canonical SMILES for [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](C)[C@@]34C2C(OC)[C@@](O)(C13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC.

What is the InChIKey of [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?

The InChIKey is SLQXEUHSVDYVNJ-RWDGUEOGSA-N. The full InChI is InChI=1S/C37H50N2O9/c1-7-38-17-34(18-48-32(42)21-10-8-9-11-24(21)39-26(40)14-19(2)31(39)41)13-12-20(3)36-23-15-22-25(45-4)16-35(43,27(23)28(22)46-5)37(44,33(36)38)30(47-6)29(34)36/h8-11,19-20,22-23,25,27-30,33,43-44H,7,12-18H2,1-6H3/t19-,20-,22+,23+,25-,27+,28-,29?,30?,33?,34-,35+,36+,37+/m0/s1.

What are the key properties of [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate?

[(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 666.81 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4S,5R,6S,8R,9S,13S,16S)-11-ethyl-8,9-dihydroxy-4,6,18-trimethoxy-16-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 162077182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).