2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide

C34H41NO4 — CID 57150137

IUPAC2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
SMILESCC#CCC(C)C(=O)C=C[C@H]1[C@@H]2CC(CCOCC(=O)N(Cc3ccccc3)c3ccccc3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C34H41NO4/c1-3-4-11-25(2)32(36)17-16-30-31-21-27(20-28(31)22-33(30)37)18-19-39-24-34(38)35(29-14-9-6-10-15-29)23-26-12-7-5-8-13-26/h5-10,12-17,25,27-28,30-31,33,37H,11,18-24H2,1-2H3/t25?,27?,28-,30-,31+,33-/m0/s1
InChIKeyBMKPLIIQRBJWEH-KMGCVSNYSA-N
MW527.71 g/mol
LogP5.82
Rot. Bonds12

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

2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide (PubChem CID 57150137) has the molecular formula C34H41NO4 and a molecular weight of 527.71 g/mol. Its IUPAC name is 2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
PubChem CID57150137
Molecular FormulaC34H41NO4
Molecular Weight527.71 g/mol
Exact Mass527.30
IUPAC Name2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
SMILESCC#CCC(C)C(=O)C=C[C@H]1[C@@H]2CC(CCOCC(=O)N(Cc3ccccc3)c3ccccc3)C[C@H]2C[C@@H]1O
InChIInChI=1S/C34H41NO4/c1-3-4-11-25(2)32(36)17-16-30-31-21-27(20-28(31)22-33(30)37)18-19-39-24-34(38)35(29-14-9-6-10-15-29)23-26-12-7-5-8-13-26/h5-10,12-17,25,27-28,30-31,33,37H,11,18-24H2,1-2H3/t25?,27?,28-,30-,31+,33-/m0/s1
InChIKeyBMKPLIIQRBJWEH-KMGCVSNYSA-N
XLogP5.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.71
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-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,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide (CID 57150137) is 2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-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,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-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,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide is CC#CCC(C)C(=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,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
The InChIKey is BMKPLIIQRBJWEH-KMGCVSNYSA-N. The full InChI is InChI=1S/C34H41NO4/c1-3-4-11-25(2)32(36)17-16-30-31-21-27(20-28(31)22-33(30)37)18-19-39-24-34(38)35(29-14-9-6-10-15-29)23-26-12-7-5-8-13-26/h5-10,12-17,25,27-28,30-31,33,37H,11,18-24H2,1-2H3/t25?,27?,28-,30-,31+,33-/m0/s1.
What are the key properties of 2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide?
2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide has a molecular weight of 527.71 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3aR,4S,5S,6aS)-5-hydroxy-4-(4-methyl-3-oxooct-1-en-6-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide is sourced from PubChem (CID 57150137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).