[(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate

C27H43NO8 — CID 162880795

About [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate

[(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate (PubChem CID 162880795) has the molecular formula C27H43NO8 and a molecular weight of 509.64 g/mol. Its IUPAC name is [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate.

Molecular Properties

• Compound Name: [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate
• PubChem CID: 162880795
• Molecular Formula: C27H43NO8
• Molecular Weight: 509.64 g/mol
• Exact Mass: 509.30
• IUPAC Name: [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate
• SMILES: CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5C[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14
• InChI: InChI=1S/C27H43NO8/c1-6-28-12-24(13-33-3)8-7-19(30)26-17-9-15-18(34-4)11-25(31,10-16(17)20(15)36-14(2)29)27(32,23(26)28)22(35-5)21(24)26/h15-23,30-32H,6-13H2,1-5H3/t15-,16-,17-,18+,19+,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1
• InChIKey: QWNOCXABDPZOJQ-XSDFPVSMSA-N
• XLogP: 0.58
• TPSA: 117.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.64
LogP ≤ 5	0.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate?

The IUPAC name of [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate (CID 162880795) is [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate.

What is the SMILES notation for [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate?

The canonical SMILES for [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate is CCN1C[C@]2(COC)CC[C@H](O)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5C[C@](O)(C[C@@H]6OC)[C@@](O)([C@@H](OC)[C@H]23)[C@@H]14.

What is the InChIKey of [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate?

The InChIKey is QWNOCXABDPZOJQ-XSDFPVSMSA-N. The full InChI is InChI=1S/C27H43NO8/c1-6-28-12-24(13-33-3)8-7-19(30)26-17-9-15-18(34-4)11-25(31,10-16(17)20(15)36-14(2)29)27(32,23(26)28)22(35-5)21(24)26/h15-23,30-32H,6-13H2,1-5H3/t15-,16-,17-,18+,19+,20+,21-,22+,23+,24+,25+,26+,27-/m1/s1.

What are the key properties of [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate?

[(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate has a molecular weight of 509.64 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,4R,5R,6R,8S,9S,10S,13S,16S,17R,18S,20S)-11-ethyl-8,9,16-trihydroxy-18,20-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.24,8.01,10.02,6.013,17]icosan-5-yl] acetate is sourced from PubChem (CID 162880795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).