[8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

C30H46F3NO6 — CID 10303529

About [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate

[8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 10303529) has the molecular formula C30H46F3NO6 and a molecular weight of 573.69 g/mol. Its IUPAC name is [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

Molecular Properties

• Compound Name: [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
• PubChem CID: 10303529
• Molecular Formula: C30H46F3NO6
• Molecular Weight: 573.69 g/mol
• Exact Mass: 573.33
• IUPAC Name: [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
• SMILES: CCCCNC(=O)CC(CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)CC)C21)OC(=O)C(F)(F)F
• InChI: InChI=1S/C30H46F3NO6/c1-6-8-13-34-26(36)17-23(39-29(38)30(31,32)33)16-22(35)11-12-24-20(5)9-10-21-14-18(3)15-25(27(21)24)40-28(37)19(4)7-2/h9-10,14,18-20,22-25,27,35H,6-8,11-13,15-17H2,1-5H3,(H,34,36)
• InChIKey: DNNOTLPNRDDDQT-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 101.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.69
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
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-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The IUPAC name of [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 10303529) is [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate.

What is the SMILES notation for [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The canonical SMILES for [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCCCNC(=O)CC(CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)CC)C21)OC(=O)C(F)(F)F.

What is the InChIKey of [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

The InChIKey is DNNOTLPNRDDDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46F3NO6/c1-6-8-13-34-26(36)17-23(39-29(38)30(31,32)33)16-22(35)11-12-24-20(5)9-10-21-14-18(3)15-25(27(21)24)40-28(37)19(4)7-2/h9-10,14,18-20,22-25,27,35H,6-8,11-13,15-17H2,1-5H3,(H,34,36).

What are the key properties of [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?

[8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate has a molecular weight of 573.69 g/mol, XLogP of 5.66, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[7-(butylamino)-3-hydroxy-7-oxo-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is sourced from PubChem (CID 10303529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).