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

C32H45NO10 — CID 102375480

About [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 102375480) has the molecular formula C32H45NO10 and a molecular weight of 603.71 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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 102375480
• Molecular Formula: C32H45NO10
• Molecular Weight: 603.71 g/mol
• Exact Mass: 603.30
• IUPAC Name: [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC)[C@@H](O)[C@@H]2OC
• InChI: InChI=1S/C32H45NO10/c1-33-14-29(15-38-2)18(34)12-19(39-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(42-6,25(35)27(30)41-5)21(24(31)33)22(40-4)23(29)31/h7-11,17-27,34-35,37H,12-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-/m1/s1
• InChIKey: GPKLKIFNFCDMHE-BMTFSNIDSA-N
• XLogP: 0.34
• TPSA: 136.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.71
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 102375480) is [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-5,7,14-trihydroxy-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC)[C@@H](O)[C@@H]2OC.

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

The InChIKey is GPKLKIFNFCDMHE-BMTFSNIDSA-N. The full InChI is InChI=1S/C32H45NO10/c1-33-14-29(15-38-2)18(34)12-19(39-3)31-17-13-30(37)26(43-28(36)16-10-8-7-9-11-16)20(17)32(42-6,25(35)27(30)41-5)21(24(31)33)22(40-4)23(29)31/h7-11,17-27,34-35,37H,12-15H2,1-6H3/t17-,18-,19+,20-,21+,22+,23-,24-,25+,26-,27+,29+,30-,31+,32-/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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 603.71 g/mol, XLogP of 0.34, 8 rotatable bonds, 3 hydrogen bond donors, and 11 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-6,8,16,18-tetramethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 102375480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).