[(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate

C35H59NO10S — CID 25214078

About [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate

[(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate (PubChem CID 25214078) has the molecular formula C35H59NO10S and a molecular weight of 685.92 g/mol. Its IUPAC name is [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate.

Molecular Properties

• Compound Name: [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate
• PubChem CID: 25214078
• Molecular Formula: C35H59NO10S
• Molecular Weight: 685.92 g/mol
• Exact Mass: 685.39
• IUPAC Name: [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate
• SMILES: CCCCCCCCCC[C@H](O)[C@@H](O)CC[C@H](OC(C)=O)[C@@H]1CC[C@H]([C@H](OC(C)=O)C(=O)N2[C@H]3C[C@@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)O1
• InChI: InChI=1S/C35H59NO10S/c1-6-7-8-9-10-11-12-13-14-26(39)27(40)15-16-28(44-23(2)37)29-17-18-30(46-29)32(45-24(3)38)33(41)36-31-21-25-19-20-35(31,34(25,4)5)22-47(36,42)43/h25-32,39-40H,6-22H2,1-5H3/t25-,26-,27-,28-,29-,30+,31-,32-,35-/m0/s1
• InChIKey: HFRWZEIEZAOYSS-VUMWMICDSA-N
• XLogP: 4.80
• TPSA: 156.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	685.92
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate?

The IUPAC name of [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate (CID 25214078) is [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate.

What is the SMILES notation for [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate?

The canonical SMILES for [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate is CCCCCCCCCC[C@H](O)[C@@H](O)CC[C@H](OC(C)=O)[C@@H]1CC[C@H]([C@H](OC(C)=O)C(=O)N2[C@H]3C[C@@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)O1.

What is the InChIKey of [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate?

The InChIKey is HFRWZEIEZAOYSS-VUMWMICDSA-N. The full InChI is InChI=1S/C35H59NO10S/c1-6-7-8-9-10-11-12-13-14-26(39)27(40)15-16-28(44-23(2)37)29-17-18-30(46-29)32(45-24(3)38)33(41)36-31-21-25-19-20-35(31,34(25,4)5)22-47(36,42)43/h25-32,39-40H,6-22H2,1-5H3/t25-,26-,27-,28-,29-,30+,31-,32-,35-/m0/s1.

What are the key properties of [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate?

[(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate has a molecular weight of 685.92 g/mol, XLogP of 4.80, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,5S)-1-[(2S,5R)-5-[(1S)-1-acetyloxy-2-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-oxoethyl]oxolan-2-yl]-4,5-dihydroxypentadecyl] acetate is sourced from PubChem (CID 25214078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).