2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide

C26H45NO3S — CID 90726674

About 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide

2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide (PubChem CID 90726674) has the molecular formula C26H45NO3S and a molecular weight of 451.72 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide
• PubChem CID: 90726674
• Molecular Formula: C26H45NO3S
• Molecular Weight: 451.72 g/mol
• Exact Mass: 451.31
• IUPAC Name: 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide
• SMILES: CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCSCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C26H45NO3S/c1-7-8-12-26(5,30)13-9-10-21-22-16-19(15-20(22)17-23(21)28)11-14-31-18-24(29)27(6)25(2,3)4/h9-10,15,20-23,28,30H,7-8,11-14,16-18H2,1-6H3/t20-,21+,22-,23+,26-/m0/s1
• InChIKey: XMQAEKPXWULKEG-AIDKGEFFSA-N
• XLogP: 5.20
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.72
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide?

The IUPAC name of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide (CID 90726674) is 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide.

What is the SMILES notation for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide?

The canonical SMILES for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide is CCCC[C@](C)(O)CC=C[C@@H]1[C@H]2CC(CCSCC(=O)N(C)C(C)(C)C)=C[C@H]2C[C@H]1O.

What is the InChIKey of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide?

The InChIKey is XMQAEKPXWULKEG-AIDKGEFFSA-N. The full InChI is InChI=1S/C26H45NO3S/c1-7-8-12-26(5,30)13-9-10-21-22-16-19(15-20(22)17-23(21)28)11-14-31-18-24(29)27(6)25(2,3)4/h9-10,15,20-23,28,30H,7-8,11-14,16-18H2,1-6H3/t20-,21+,22-,23+,26-/m0/s1.

What are the key properties of 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide?

2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide has a molecular weight of 451.72 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(4S)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethylsulfanyl]-N-tert-butyl-N-methylacetamide is sourced from PubChem (CID 90726674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).