[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] 2,2-dimethylbutanoate

C31H48F3NO6 — CID 10281909

IUPAC[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] 2,2-dimethylbutanoate
SMILESCCCCNC(=O)CC(CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21)OC(=O)C(F)(F)F
InChIInChI=1S/C31H48F3NO6/c1-7-9-14-35-26(37)18-23(40-29(39)31(32,33)34)17-22(36)12-13-24-20(4)10-11-21-15-19(3)16-25(27(21)24)41-28(38)30(5,6)8-2/h10-11,15,19-20,22-25,27,36H,7-9,12-14,16-18H2,1-6H3,(H,35,37)
InChIKeySQYOCCFJWYOARZ-UHFFFAOYSA-N
MW587.72 g/mol
LogP6.05
Rot. Bonds14

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] 2,2-dimethylbutanoate

[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] 2,2-dimethylbutanoate (PubChem CID 10281909) has the molecular formula C31H48F3NO6 and a molecular weight of 587.72 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] 2,2-dimethylbutanoate.

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] 2,2-dimethylbutanoate
PubChem CID10281909
Molecular FormulaC31H48F3NO6
Molecular Weight587.72 g/mol
Exact Mass587.34
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] 2,2-dimethylbutanoate
SMILESCCCCNC(=O)CC(CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21)OC(=O)C(F)(F)F
InChIInChI=1S/C31H48F3NO6/c1-7-9-14-35-26(37)18-23(40-29(39)31(32,33)34)17-22(36)12-13-24-20(4)10-11-21-15-19(3)16-25(27(21)24)41-28(38)30(5,6)8-2/h10-11,15,19-20,22-25,27,36H,7-9,12-14,16-18H2,1-6H3,(H,35,37)
InChIKeySQYOCCFJWYOARZ-UHFFFAOYSA-N
XLogP6.05
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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] 2,2-dimethylbutanoate with MolForge

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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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate (CID 10281909) 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] 2,2-dimethylbutanoate.
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] 2,2-dimethylbutanoate?
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] 2,2-dimethylbutanoate is CCCCNC(=O)CC(CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(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] 2,2-dimethylbutanoate?
The InChIKey is SQYOCCFJWYOARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48F3NO6/c1-7-9-14-35-26(37)18-23(40-29(39)31(32,33)34)17-22(36)12-13-24-20(4)10-11-21-15-19(3)16-25(27(21)24)41-28(38)30(5,6)8-2/h10-11,15,19-20,22-25,27,36H,7-9,12-14,16-18H2,1-6H3,(H,35,37).
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] 2,2-dimethylbutanoate?
[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] 2,2-dimethylbutanoate has a molecular weight of 587.72 g/mol, XLogP of 6.05, 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] 2,2-dimethylbutanoate is sourced from PubChem (CID 10281909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).