(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone

C31H53NO6S — CID 101383253

About (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone

(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone (PubChem CID 101383253) has the molecular formula C31H53NO6S and a molecular weight of 567.83 g/mol. Its IUPAC name is (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone.

Molecular Properties

• Compound Name: (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone
• PubChem CID: 101383253
• Molecular Formula: C31H53NO6S
• Molecular Weight: 567.83 g/mol
• Exact Mass: 567.36
• IUPAC Name: (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone
• SMILES: CCCCCCCCCC/C=C\CC[C@H](O)[C@@H]1CC[C@H]([C@H](O)C(=O)N2[C@H]3C[C@@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)O1
• InChI: InChI=1S/C31H53NO6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24(33)25-17-18-26(38-25)28(34)29(35)32-27-21-23-19-20-31(27,30(23,2)3)22-39(32,36)37/h13-14,23-28,33-34H,4-12,15-22H2,1-3H3/b14-13-/t23-,24-,25-,26+,27-,28-,31-/m0/s1
• InChIKey: MHAWDUIQLJYZRO-PNXSSEOOSA-N
• XLogP: 5.49
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.83
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone?

The IUPAC name of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone (CID 101383253) is (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone.

What is the SMILES notation for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone?

The canonical SMILES for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone is CCCCCCCCCC/C=C\CC[C@H](O)[C@@H]1CC[C@H]([C@H](O)C(=O)N2[C@H]3C[C@@H]4CC[C@@]3(CS2(=O)=O)C4(C)C)O1.

What is the InChIKey of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone?

The InChIKey is MHAWDUIQLJYZRO-PNXSSEOOSA-N. The full InChI is InChI=1S/C31H53NO6S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24(33)25-17-18-26(38-25)28(34)29(35)32-27-21-23-19-20-31(27,30(23,2)3)22-39(32,36)37/h13-14,23-28,33-34H,4-12,15-22H2,1-3H3/b14-13-/t23-,24-,25-,26+,27-,28-,31-/m0/s1.

What are the key properties of (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone?

(2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone has a molecular weight of 567.83 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-[(2R,5S)-5-[(Z,1S)-1-hydroxypentadec-4-enyl]oxolan-2-yl]ethanone is sourced from PubChem (CID 101383253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).