(1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

C26H43NO3 — CID 91116754

About (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol

(1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (PubChem CID 91116754) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.

Molecular Properties

• Compound Name: (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
• PubChem CID: 91116754
• Molecular Formula: C26H43NO3
• Molecular Weight: 417.63 g/mol
• Exact Mass: 417.32
• IUPAC Name: (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol
• SMILES: CC#CC[C@@H](C)[C@H](O)C=C[C@@H]1[C@H]2CC(=CCOCCN(C)C(C)(C)C)C[C@H]2C[C@H]1O
• InChI: InChI=1S/C26H43NO3/c1-7-8-9-19(2)24(28)11-10-22-23-17-20(16-21(23)18-25(22)29)12-14-30-15-13-27(6)26(3,4)5/h10-12,19,21-25,28-29H,9,13-18H2,1-6H3/t19-,21+,22-,23+,24-,25-/m1/s1
• InChIKey: PPHMZIHGZHWKIW-JPGXGPOUSA-N
• XLogP: 4.03
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.63
LogP ≤ 5	4.03
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?

The IUPAC name of (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol (CID 91116754) is (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol.

What is the SMILES notation for (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?

The canonical SMILES for (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is CC#CC[C@@H](C)[C@H](O)C=C[C@@H]1[C@H]2CC(=CCOCCN(C)C(C)(C)C)C[C@H]2C[C@H]1O.

What is the InChIKey of (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?

The InChIKey is PPHMZIHGZHWKIW-JPGXGPOUSA-N. The full InChI is InChI=1S/C26H43NO3/c1-7-8-9-19(2)24(28)11-10-22-23-17-20(16-21(23)18-25(22)29)12-14-30-15-13-27(6)26(3,4)5/h10-12,19,21-25,28-29H,9,13-18H2,1-6H3/t19-,21+,22-,23+,24-,25-/m1/s1.

What are the key properties of (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol?

(1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol has a molecular weight of 417.63 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3aS,6aS)-5-[2-[2-[tert-butyl(methyl)amino]ethoxy]ethylidene]-1-[(3S,4R)-3-hydroxy-4-methyloct-1-en-6-ynyl]-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-ol is sourced from PubChem (CID 91116754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).