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

C29H44F3NO6 — CID 10231291

IUPAC[8-[3-hydroxy-7-oxo-7-(propylamino)-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCCNC(=O)CC(CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)CC)C21)OC(=O)C(F)(F)F
InChIInChI=1S/C29H44F3NO6/c1-6-12-33-25(35)16-22(38-28(37)29(30,31)32)15-21(34)10-11-23-19(5)8-9-20-13-17(3)14-24(26(20)23)39-27(36)18(4)7-2/h8-9,13,17-19,21-24,26,34H,6-7,10-12,14-16H2,1-5H3,(H,33,35)
InChIKeyYTSAZBNQOJSFSM-UHFFFAOYSA-N
MW559.67 g/mol
LogP5.27
Rot. Bonds13

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

[8-[3-hydroxy-7-oxo-7-(propylamino)-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (PubChem CID 10231291) has the molecular formula C29H44F3NO6 and a molecular weight of 559.67 g/mol. Its IUPAC name is [8-[3-hydroxy-7-oxo-7-(propylamino)-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-[3-hydroxy-7-oxo-7-(propylamino)-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
PubChem CID10231291
Molecular FormulaC29H44F3NO6
Molecular Weight559.67 g/mol
Exact Mass559.31
IUPAC Name[8-[3-hydroxy-7-oxo-7-(propylamino)-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate
SMILESCCCNC(=O)CC(CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)CC)C21)OC(=O)C(F)(F)F
InChIInChI=1S/C29H44F3NO6/c1-6-12-33-25(35)16-22(38-28(37)29(30,31)32)15-21(34)10-11-23-19(5)8-9-20-13-17(3)14-24(26(20)23)39-27(36)18(4)7-2/h8-9,13,17-19,21-24,26,34H,6-7,10-12,14-16H2,1-5H3,(H,33,35)
InChIKeyYTSAZBNQOJSFSM-UHFFFAOYSA-N
XLogP5.27
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [8-[3-hydroxy-7-oxo-7-(propylamino)-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-[3-hydroxy-7-oxo-7-(propylamino)-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate (CID 10231291) is [8-[3-hydroxy-7-oxo-7-(propylamino)-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-[3-hydroxy-7-oxo-7-(propylamino)-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-[3-hydroxy-7-oxo-7-(propylamino)-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate is CCCNC(=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-[3-hydroxy-7-oxo-7-(propylamino)-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
The InChIKey is YTSAZBNQOJSFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44F3NO6/c1-6-12-33-25(35)16-22(38-28(37)29(30,31)32)15-21(34)10-11-23-19(5)8-9-20-13-17(3)14-24(26(20)23)39-27(36)18(4)7-2/h8-9,13,17-19,21-24,26,34H,6-7,10-12,14-16H2,1-5H3,(H,33,35).
What are the key properties of [8-[3-hydroxy-7-oxo-7-(propylamino)-5-(2,2,2-trifluoroacetyl)oxyheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylbutanoate?
[8-[3-hydroxy-7-oxo-7-(propylamino)-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 559.67 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[3-hydroxy-7-oxo-7-(propylamino)-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 10231291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).