[(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

C25H39NO8 — CID 162950956

About [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

[(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate (PubChem CID 162950956) has the molecular formula C25H39NO8 and a molecular weight of 481.59 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
• PubChem CID: 162950956
• Molecular Formula: C25H39NO8
• Molecular Weight: 481.59 g/mol
• Exact Mass: 481.27
• IUPAC Name: [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
• SMILES: CCN1C[C@]2(CO)CC[C@@H](O)[C@@]34[C@@H]2[C@@H](O)[C@@](O)([C@@H]13)[C@]1(OC)C[C@@H](OC)[C@@H]2C[C@H]4[C@H]1[C@@H]2OC(C)=O
• InChI: InChI=1S/C25H39NO8/c1-5-26-10-22(11-27)7-6-16(29)24-14-8-13-15(32-3)9-23(33-4,17(14)18(13)34-12(2)28)25(31,21(24)26)20(30)19(22)24/h13-21,27,29-31H,5-11H2,1-4H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22-,23-,24-,25+/m0/s1
• InChIKey: OSSCNSALANKATQ-NRKPJYRNSA-N
• XLogP: -0.47
• TPSA: 128.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.59
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?

The IUPAC name of [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate (CID 162950956) is [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate.

What is the SMILES notation for [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?

The canonical SMILES for [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate is CCN1C[C@]2(CO)CC[C@@H](O)[C@@]34[C@@H]2[C@@H](O)[C@@](O)([C@@H]13)[C@]1(OC)C[C@@H](OC)[C@@H]2C[C@H]4[C@H]1[C@@H]2OC(C)=O.

What is the InChIKey of [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate?

The InChIKey is OSSCNSALANKATQ-NRKPJYRNSA-N. The full InChI is InChI=1S/C25H39NO8/c1-5-26-10-22(11-27)7-6-16(29)24-14-8-13-15(32-3)9-23(33-4,17(14)18(13)34-12(2)28)25(31,21(24)26)20(30)19(22)24/h13-21,27,29-31H,5-11H2,1-4H3/t13-,14-,15+,16+,17-,18+,19+,20+,21-,22-,23-,24-,25+/m0/s1.

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

[(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate has a molecular weight of 481.59 g/mol, XLogP of -0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R,5S,6R,8S,9S,10S,13S,16R,17R,18R)-11-ethyl-9,16,18-trihydroxy-13-(hydroxymethyl)-6,8-dimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate is sourced from PubChem (CID 162950956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).