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

C33H45NO9 — CID 98105464

About [(1S,2R,3R,4R,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-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,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 98105464) has the molecular formula C33H45NO9 and a molecular weight of 599.72 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-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,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 98105464
• Molecular Formula: C33H45NO9
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.31
• IUPAC Name: [(1S,2R,3R,4R,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@](OC(C)=O)([C@H]([C@H](OC)[C@@H]13)[C@H]4N(C)C2)[C@H]5[C@H]6OC(=O)c1ccccc1
• InChI: InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24-,25+,26+,27-,28-,30+,31+,32-,33+/m1/s1
• InChIKey: REVYTWNGZDPRKE-DWKFYNEQSA-N
• XLogP: 2.32
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-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,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 98105464) is [(1S,2R,3R,4R,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-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,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-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,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@](OC(C)=O)([C@H]([C@H](OC)[C@@H]13)[C@H]4N(C)C2)[C@H]5[C@H]6OC(=O)c1ccccc1.

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

The InChIKey is REVYTWNGZDPRKE-DWKFYNEQSA-N. The full InChI is InChI=1S/C33H45NO9/c1-18(35)43-32-15-22(40-5)31(37)14-20(23(32)28(31)42-29(36)19-10-8-7-9-11-19)33-21(39-4)12-13-30(17-38-3)16-34(2)27(33)24(32)25(41-6)26(30)33/h7-11,20-28,37H,12-17H2,1-6H3/t20-,21+,22+,23-,24-,25+,26+,27-,28-,30+,31+,32-,33+/m1/s1.

What are the key properties of [(1S,2R,3R,4R,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-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,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-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 599.72 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R,5S,6S,8R,9S,10R,13S,16S,17S,18R)-8-acetyloxy-5-hydroxy-6,16,18-trimethoxy-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 98105464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).