[8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C32H49NO5 — CID 54158684

About [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 54158684) has the molecular formula C32H49NO5 and a molecular weight of 527.75 g/mol. Its IUPAC name is [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
• PubChem CID: 54158684
• Molecular Formula: C32H49NO5
• Molecular Weight: 527.75 g/mol
• Exact Mass: 527.36
• IUPAC Name: [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
• SMILES: CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CCNCc3ccc(OC)cc3)C21
• InChI: InChI=1S/C32H49NO5/c1-6-22(3)32(36)38-30-18-21(2)17-25-10-7-23(4)29(31(25)30)14-11-26(34)19-27(35)15-16-33-20-24-8-12-28(37-5)13-9-24/h7-10,12-13,17,21-23,26-27,29-31,33-35H,6,11,14-16,18-20H2,1-5H3
• InChIKey: OMWQULFXWDKUQU-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.75
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The IUPAC name of [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 54158684) is [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

What is the SMILES notation for [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The canonical SMILES for [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CCNCc3ccc(OC)cc3)C21.

What is the InChIKey of [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The InChIKey is OMWQULFXWDKUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49NO5/c1-6-22(3)32(36)38-30-18-21(2)17-25-10-7-23(4)29(31(25)30)14-11-26(34)19-27(35)15-16-33-20-24-8-12-28(37-5)13-9-24/h7-10,12-13,17,21-23,26-27,29-31,33-35H,6,11,14-16,18-20H2,1-5H3.

What are the key properties of [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

[8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 527.75 g/mol, XLogP of 5.43, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[3,5-dihydroxy-7-[(4-methoxyphenyl)methylamino]heptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 54158684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).