[(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate

C28H37NO4 — CID 126761317

About [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate

[(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate (PubChem CID 126761317) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate.

Molecular Properties

• Compound Name: [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
• PubChem CID: 126761317
• Molecular Formula: C28H37NO4
• Molecular Weight: 451.61 g/mol
• Exact Mass: 451.27
• IUPAC Name: [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate
• SMILES: CC(=O)O[C@H]1CC[C@](C)([C@@]2(C)CC[C@]3(C)C(c4cccnc4)=CC[C@@]3(C)C2CC=O)C(=O)C1
• InChI: InChI=1S/C28H37NO4/c1-19(31)33-21-8-11-28(5,24(32)17-21)27(4)14-13-25(2)22(20-7-6-15-29-18-20)9-12-26(25,3)23(27)10-16-30/h6-7,9,15-16,18,21,23H,8,10-14,17H2,1-5H3/t21-,23?,25+,26-,27-,28-/m0/s1
• InChIKey: PFUROBUGONOBEP-XYKQAQGJSA-N
• XLogP: 5.58
• TPSA: 73.33 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate?

The IUPAC name of [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate (CID 126761317) is [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate.

What is the SMILES notation for [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate?

The canonical SMILES for [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate is CC(=O)O[C@H]1CC[C@](C)([C@@]2(C)CC[C@]3(C)C(c4cccnc4)=CC[C@@]3(C)C2CC=O)C(=O)C1.

What is the InChIKey of [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate?

The InChIKey is PFUROBUGONOBEP-XYKQAQGJSA-N. The full InChI is InChI=1S/C28H37NO4/c1-19(31)33-21-8-11-28(5,24(32)17-21)27(4)14-13-25(2)22(20-7-6-15-29-18-20)9-12-26(25,3)23(27)10-16-30/h6-7,9,15-16,18,21,23H,8,10-14,17H2,1-5H3/t21-,23?,25+,26-,27-,28-/m0/s1.

What are the key properties of [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate?

[(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate has a molecular weight of 451.61 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R)-4-[(3aS,5S,7aS)-3a,5,7a-trimethyl-4-(2-oxoethyl)-1-pyridin-3-yl-3,4,6,7-tetrahydroinden-5-yl]-4-methyl-3-oxocyclohexyl] acetate is sourced from PubChem (CID 126761317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).