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

C34H47NO11 — CID 98123654

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

[(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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 98123654) has the molecular formula C34H47NO11 and a molecular weight of 645.75 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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: [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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: 98123654
• Molecular Formula: C34H47NO11
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.31
• IUPAC Name: [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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](O)C[C@H](OC)[C@]34[C@@H]1[C@H]([C@@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@@H]24)[C@H](OC)[C@@H]1O
• InChI: InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,28+,29+,31+,32+,33-,34+/m0/s1
• InChIKey: XFSBVAOIAHNAPC-UUYJQHDNSA-N
• XLogP: 0.65
• TPSA: 153.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	0.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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 [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 98123654) is [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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 [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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 [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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](O)C[C@H](OC)[C@]34[C@@H]1[C@H]([C@@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@@H]24)[C@H](OC)[C@@H]1O.

What is the InChIKey of [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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 XFSBVAOIAHNAPC-UUYJQHDNSA-N. The full InChI is InChI=1S/C34H47NO11/c1-7-35-15-31(16-41-3)20(37)13-21(42-4)33-19-14-32(40)28(45-30(39)18-11-9-8-10-12-18)22(19)34(46-17(2)36,27(38)29(32)44-6)23(26(33)35)24(43-5)25(31)33/h8-12,19-29,37-38,40H,7,13-16H2,1-6H3/t19-,20+,21-,22+,23-,24+,25+,26-,27-,28+,29+,31+,32+,33-,34+/m0/s1.

What are the key properties of [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

[(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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 645.75 g/mol, XLogP of 0.65, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3R,4R,5R,6R,7S,8R,9R,10S,13S,14R,16S,17S,18S)-8-acetyloxy-11-ethyl-5,7,14-trihydroxy-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 98123654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).