[(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate

C35H49NO11 — CID 163025825

About [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate

[(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate (PubChem CID 163025825) has the molecular formula C35H49NO11 and a molecular weight of 659.77 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate
• PubChem CID: 163025825
• Molecular Formula: C35H49NO11
• Molecular Weight: 659.77 g/mol
• Exact Mass: 659.33
• IUPAC Name: [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate
• SMILES: CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC)C[C@](OC(C)=O)([C@H]5[C@@H]6OC(=O)c5ccc(OC)cc5)[C@@H]([C@@H](OC)[C@H]23)[C@@H]14
• InChI: InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24-,25-,26+,27-,28-,29-,30+,32-,33-,34+,35+/m1/s1
• InChIKey: LLEMSCWAKNQHHA-CMSQHMSBSA-N
• XLogP: 1.69
• TPSA: 142.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.77
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate?

The IUPAC name of [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate (CID 163025825) is [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate.

What is the SMILES notation for [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate?

The canonical SMILES for [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate is CCN1C[C@@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC)C[C@](OC(C)=O)([C@H]5[C@@H]6OC(=O)c5ccc(OC)cc5)[C@@H]([C@@H](OC)[C@H]23)[C@@H]14.

What is the InChIKey of [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate?

The InChIKey is LLEMSCWAKNQHHA-CMSQHMSBSA-N. The full InChI is InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24-,25-,26+,27-,28-,29-,30+,32-,33-,34+,35+/m1/s1.

What are the key properties of [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate?

[(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate has a molecular weight of 659.77 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5R,6R,8S,9R,10R,13S,14R,16S,17S,18S)-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] 4-methoxybenzoate is sourced from PubChem (CID 163025825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).