[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C50H77NO11 — CID 177415705

About [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 177415705) has the molecular formula C50H77NO11 and a molecular weight of 868.16 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 177415705
• Molecular Formula: C50H77NO11
• Molecular Weight: 868.16 g/mol
• Exact Mass: 867.55
• IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@]12[C@H]3[C@@H](OC(=O)c4ccccc4)[C@](O)(C[C@H]3[C@@]34C5[C@@H]1[C@H](OC)[C@@H]3[C@](COC)(CN5CC)[C@H](O)C[C@@H]4OC)[C@@H](OC)[C@@H]2O
• InChI: InChI=1S/C50H77NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h15-16,22-24,26-27,34-36,38-45,52,54,56H,7-14,17-21,25,28-32H2,1-6H3/b16-15-/t34-,35-,36+,38-,39+,40+,41-,42?,43+,44-,45+,47+,48-,49+,50-/m1/s1
• InChIKey: RRRXDGGYJSTVMB-NKWWTXBSSA-N
• XLogP: 6.67
• TPSA: 153.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.16
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The IUPAC name of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 177415705) is [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

What is the SMILES notation for [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The canonical SMILES for [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is CCCCCCCC/C=C\CCCCCCCC(=O)O[C@]12[C@H]3[C@@H](OC(=O)c4ccccc4)[C@](O)(C[C@H]3[C@@]34C5[C@@H]1[C@H](OC)[C@@H]3[C@](COC)(CN5CC)[C@H](O)C[C@@H]4OC)[C@@H](OC)[C@@H]2O.

What is the InChIKey of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The InChIKey is RRRXDGGYJSTVMB-NKWWTXBSSA-N. The full InChI is InChI=1S/C50H77NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-28-37(53)62-50-38-34(30-48(56,45(60-6)43(50)54)44(38)61-46(55)33-26-23-22-24-27-33)49-36(58-4)29-35(52)47(32-57-3)31-51(8-2)42(49)39(50)40(59-5)41(47)49/h15-16,22-24,26-27,34-36,38-45,52,54,56H,7-14,17-21,25,28-32H2,1-6H3/b16-15-/t34-,35-,36+,38-,39+,40+,41-,42?,43+,44-,45+,47+,48-,49+,50-/m1/s1.

What are the key properties of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 868.16 g/mol, XLogP of 6.67, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R,5R,6S,7S,8R,9R,13R,14R,16S,17S,18R)-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-8-[(Z)-octadec-9-enoyl]oxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 177415705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).