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

C34H47NO10 — CID 170924516

About [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

[(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 170924516) has the molecular formula C34H47NO10 and a molecular weight of 629.75 g/mol. Its IUPAC name is [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 170924516
• Molecular Formula: C34H47NO10
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.32
• IUPAC Name: [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: CCN1C[C@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H](OC)C[C@@H]2O)[C@@H]1C[C@@]2(O)[C@@H](OC)C[C@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1
• InChI: InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29-,31-,32-,33+,34-/m1/s1
• InChIKey: PHDZNMWTZQPAEW-YAJRCGMGSA-N
• XLogP: 1.68
• TPSA: 133.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The IUPAC name of [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 170924516) is [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

What is the SMILES notation for [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The canonical SMILES for [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is CCN1C[C@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@@]3([C@@H](OC)C[C@@H]2O)[C@@H]1C[C@@]2(O)[C@@H](OC)C[C@]4(OC(C)=O)[C@H]1[C@H]2OC(=O)c1ccccc1.

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

The InChIKey is PHDZNMWTZQPAEW-YAJRCGMGSA-N. The full InChI is InChI=1S/C34H47NO10/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19/h8-12,20-29,37,39H,7,13-17H2,1-6H3/t20-,21+,22+,23+,24-,25+,26+,27-,28-,29-,31-,32-,33+,34-/m1/s1.

What are the key properties of [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

[(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 629.75 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3R,4R,5R,6S,8S,9R,10R,13S,14S,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 170924516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).