2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide

C35H47NO4 — CID 18608774

IUPAC2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
SMILESCCCCC(C)CC(O)C#C[C@@H]1[C@@H]2CC(CCOCC(=O)N(Cc3ccccc3)c3ccccc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C35H47NO4/c1-3-4-11-26(2)20-31(37)16-17-32-33-22-28(21-29(33)23-34(32)38)18-19-40-25-35(39)36(30-14-9-6-10-15-30)24-27-12-7-5-8-13-27/h5-10,12-15,26,28-29,31-34,37-38H,3-4,11,18-25H2,1-2H3/t26?,28?,29-,31?,32-,33-,34-/m1/s1
InChIKeyOLYRJYINSKGAGT-VPGTXRTLSA-N
MW545.76 g/mol
LogP6.23
Rot. Bonds13

About 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide

2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide (PubChem CID 18608774) has the molecular formula C35H47NO4 and a molecular weight of 545.76 g/mol. Its IUPAC name is 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
PubChem CID18608774
Molecular FormulaC35H47NO4
Molecular Weight545.76 g/mol
Exact Mass545.35
IUPAC Name2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
SMILESCCCCC(C)CC(O)C#C[C@@H]1[C@@H]2CC(CCOCC(=O)N(Cc3ccccc3)c3ccccc3)C[C@@H]2C[C@H]1O
InChIInChI=1S/C35H47NO4/c1-3-4-11-26(2)20-31(37)16-17-32-33-22-28(21-29(33)23-34(32)38)18-19-40-25-35(39)36(30-14-9-6-10-15-30)24-27-12-7-5-8-13-27/h5-10,12-15,26,28-29,31-34,37-38H,3-4,11,18-25H2,1-2H3/t26?,28?,29-,31?,32-,33-,34-/m1/s1
InChIKeyOLYRJYINSKGAGT-VPGTXRTLSA-N
XLogP6.23
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.76
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
The IUPAC name of 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide (CID 18608774) is 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide.
What is the SMILES notation for 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
The canonical SMILES for 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide is CCCCC(C)CC(O)C#C[C@@H]1[C@@H]2CC(CCOCC(=O)N(Cc3ccccc3)c3ccccc3)C[C@@H]2C[C@H]1O.
What is the InChIKey of 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
The InChIKey is OLYRJYINSKGAGT-VPGTXRTLSA-N. The full InChI is InChI=1S/C35H47NO4/c1-3-4-11-26(2)20-31(37)16-17-32-33-22-28(21-29(33)23-34(32)38)18-19-40-25-35(39)36(30-14-9-6-10-15-30)24-27-12-7-5-8-13-27/h5-10,12-15,26,28-29,31-34,37-38H,3-4,11,18-25H2,1-2H3/t26?,28?,29-,31?,32-,33-,34-/m1/s1.
What are the key properties of 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide has a molecular weight of 545.76 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide is sourced from PubChem (CID 18608774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).