[(1S,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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

C31H43NO9 — CID 98052412

About [(1S,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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 98052412) has the molecular formula C31H43NO9 and a molecular weight of 573.68 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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: 98052412
• Molecular Formula: C31H43NO9
• Molecular Weight: 573.68 g/mol
• Exact Mass: 573.29
• IUPAC Name: [(1S,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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]([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@@](O)(C[C@@H]34)[C@@H](OC)[C@@H]1O)N(C)C2
• InChI: InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18-,19+,20-,21-,22+,23-,24-,25+,26-,28-,29-,30-,31+/m0/s1
• InChIKey: MDFCJNFOINXVSU-HQTVXBRNSA-N
• XLogP: 0.72
• TPSA: 127.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.68
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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 98052412) is [(1S,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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]([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@@](O)(C[C@@H]34)[C@@H](OC)[C@@H]1O)N(C)C2.

What is the InChIKey of [(1S,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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 MDFCJNFOINXVSU-HQTVXBRNSA-N. The full InChI is InChI=1S/C31H43NO9/c1-32-14-28(15-37-2)12-11-18(38-3)30-17-13-29(35)25(41-27(34)16-9-7-6-8-10-16)19(17)31(36,24(33)26(29)40-5)20(23(30)32)21(39-4)22(28)30/h6-10,17-26,33,35-36H,11-15H2,1-5H3/t17-,18-,19+,20-,21-,22+,23-,24-,25+,26-,28-,29-,30-,31+/m0/s1.

What are the key properties of [(1S,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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 573.68 g/mol, XLogP of 0.72, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,5S,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7,8-trihydroxy-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 98052412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).