[8-[7-(cyclopropylamino)-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

C30H44F3NO6 — CID 10210097

IUPAC[8-[7-(cyclopropylamino)-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
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(CC(=O)NC3CC3)OC(=O)C(F)(F)F)C21
InChIInChI=1S/C30H44F3NO6/c1-6-29(4,5)27(37)40-24-14-17(2)13-19-8-7-18(3)23(26(19)24)12-11-21(35)15-22(39-28(38)30(31,32)33)16-25(36)34-20-9-10-20/h7-8,13,17-18,20-24,26,35H,6,9-12,14-16H2,1-5H3,(H,34,36)
InChIKeyXUCZKTOEUKGSHE-UHFFFAOYSA-N
MW571.68 g/mol
LogP5.41
Rot. Bonds12

About [8-[7-(cyclopropylamino)-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-(cyclopropylamino)-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 10210097) has the molecular formula C30H44F3NO6 and a molecular weight of 571.68 g/mol. Its IUPAC name is [8-[7-(cyclopropylamino)-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-(cyclopropylamino)-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 CID10210097
Molecular FormulaC30H44F3NO6
Molecular Weight571.68 g/mol
Exact Mass571.31
IUPAC Name[8-[7-(cyclopropylamino)-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
SMILESCCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(CC(=O)NC3CC3)OC(=O)C(F)(F)F)C21
InChIInChI=1S/C30H44F3NO6/c1-6-29(4,5)27(37)40-24-14-17(2)13-19-8-7-18(3)23(26(19)24)12-11-21(35)15-22(39-28(38)30(31,32)33)16-25(36)34-20-9-10-20/h7-8,13,17-18,20-24,26,35H,6,9-12,14-16H2,1-5H3,(H,34,36)
InChIKeyXUCZKTOEUKGSHE-UHFFFAOYSA-N
XLogP5.41
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.68
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [8-[7-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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 10210097) is [8-[7-(cyclopropylamino)-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-(cyclopropylamino)-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-(cyclopropylamino)-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 CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(CC(=O)NC3CC3)OC(=O)C(F)(F)F)C21.
What is the InChIKey of [8-[7-(cyclopropylamino)-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 XUCZKTOEUKGSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F3NO6/c1-6-29(4,5)27(37)40-24-14-17(2)13-19-8-7-18(3)23(26(19)24)12-11-21(35)15-22(39-28(38)30(31,32)33)16-25(36)34-20-9-10-20/h7-8,13,17-18,20-24,26,35H,6,9-12,14-16H2,1-5H3,(H,34,36).
What are the key properties of [8-[7-(cyclopropylamino)-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-(cyclopropylamino)-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 571.68 g/mol, XLogP of 5.41, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[7-(cyclopropylamino)-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 10210097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).