[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C49H73NO11 — CID 162982337

About [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-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,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 162982337) has the molecular formula C49H73NO11 and a molecular weight of 852.12 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-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,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 162982337
• Molecular Formula: C49H73NO11
• Molecular Weight: 852.12 g/mol
• Exact Mass: 851.52
• IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: CCCCCC=CCC=CCCCCCCCC(=O)O[C@]12[C@H]3[C@@H](OC(=O)c4ccccc4)[C@](O)(C[C@H]3[C@@]34[C@@H](OC)C[C@@H](O)[C@@]5(COC)CN(C)[C@@H]3[C@@H]1[C@H](OC)[C@H]54)[C@@H](OC)[C@@H]2O
• InChI: InChI=1S/C49H73NO11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(52)61-49-37-33(29-47(55,44(59-6)42(49)53)43(37)60-45(54)32-25-22-21-23-26-32)48-35(57-4)28-34(51)46(31-56-3)30-50(2)41(48)38(49)39(58-5)40(46)48/h11-12,14-15,21-23,25-26,33-35,37-44,51,53,55H,7-10,13,16-20,24,27-31H2,1-6H3/t33-,34-,35+,37-,38+,39+,40-,41-,42+,43-,44+,46+,47-,48+,49-/m1/s1
• InChIKey: UCJGGQXXIPYCOH-STEZBUKCSA-N
• XLogP: 6.05
• TPSA: 153.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.12
LogP ≤ 5	6.05
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,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-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,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 162982337) is [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-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,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-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,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is CCCCCC=CCC=CCCCCCCCC(=O)O[C@]12[C@H]3[C@@H](OC(=O)c4ccccc4)[C@](O)(C[C@H]3[C@@]34[C@@H](OC)C[C@@H](O)[C@@]5(COC)CN(C)[C@@H]3[C@@H]1[C@H](OC)[C@H]54)[C@@H](OC)[C@@H]2O.

What is the InChIKey of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The InChIKey is UCJGGQXXIPYCOH-STEZBUKCSA-N. The full InChI is InChI=1S/C49H73NO11/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-36(52)61-49-37-33(29-47(55,44(59-6)42(49)53)43(37)60-45(54)32-25-22-21-23-26-32)48-35(57-4)28-34(51)46(31-56-3)30-50(2)41(48)38(49)39(58-5)40(46)48/h11-12,14-15,21-23,25-26,33-35,37-44,51,53,55H,7-10,13,16-20,24,27-31H2,1-6H3/t33-,34-,35+,37-,38+,39+,40-,41-,42+,43-,44+,46+,47-,48+,49-/m1/s1.

What are the key properties of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-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,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 852.12 g/mol, XLogP of 6.05, 22 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,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-octadeca-9,12-dienoyloxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 162982337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).