[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane

C32H49N3O3 — CID 156733801

About [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane

[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane (PubChem CID 156733801) has the molecular formula C32H49N3O3 and a molecular weight of 523.76 g/mol. Its IUPAC name is [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane.

Molecular Properties

• Compound Name: [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane
• PubChem CID: 156733801
• Molecular Formula: C32H49N3O3
• Molecular Weight: 523.76 g/mol
• Exact Mass: 523.38
• IUPAC Name: [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane
• SMILES: CC.CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(c3ccncn3)C[C@@H]21.N
• InChI: InChI=1S/C30H40N2O3.C2H6.H3N/c1-7-8-9-10-14-29(3,4)22-17-26(34-20(2)33)28-23-16-21(25-13-15-31-19-32-25)11-12-24(23)30(5,6)35-27(28)18-22;1-2;/h11,13,15,17-19,23-24H,7-10,12,14,16H2,1-6H3;1-2H3;1H3/t23-,24-;;/m1../s1
• InChIKey: MKRGUKZAAMCBMO-NILKIKDOSA-N
• XLogP: 8.59
• TPSA: 96.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.76
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane?

The IUPAC name of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane (CID 156733801) is [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane.

What is the SMILES notation for [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane?

The canonical SMILES for [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane is CC.CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(c3ccncn3)C[C@@H]21.N.

What is the InChIKey of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane?

The InChIKey is MKRGUKZAAMCBMO-NILKIKDOSA-N. The full InChI is InChI=1S/C30H40N2O3.C2H6.H3N/c1-7-8-9-10-14-29(3,4)22-17-26(34-20(2)33)28-23-16-21(25-13-15-31-19-32-25)11-12-24(23)30(5,6)35-27(28)18-22;1-2;/h11,13,15,17-19,23-24H,7-10,12,14,16H2,1-6H3;1-2H3;1H3/t23-,24-;;/m1../s1.

What are the key properties of [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane?

[(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane has a molecular weight of 523.76 g/mol, XLogP of 8.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aR,10aR)-6,6-dimethyl-3-(2-methyloctan-2-yl)-9-pyrimidin-4-yl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-yl] acetate;azane;ethane is sourced from PubChem (CID 156733801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).