[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

C31H51NO5 — CID 15223416

IUPAC[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-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(O)CC(=O)NC3CCCCC3)C21
InChIInChI=1S/C31H51NO5/c1-6-31(4,5)30(36)37-27-17-20(2)16-22-13-12-21(3)26(29(22)27)15-14-24(33)18-25(34)19-28(35)32-23-10-8-7-9-11-23/h12-13,16,20-21,23-27,29,33-34H,6-11,14-15,17-19H2,1-5H3,(H,32,35)
InChIKeyNDJRQKHMWWVASB-UHFFFAOYSA-N
MW517.75 g/mol
LogP5.47
Rot. Bonds11

About [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate

[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 15223416) has the molecular formula C31H51NO5 and a molecular weight of 517.75 g/mol. Its IUPAC name is [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID15223416
Molecular FormulaC31H51NO5
Molecular Weight517.75 g/mol
Exact Mass517.38
IUPAC Name[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-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(O)CC(=O)NC3CCCCC3)C21
InChIInChI=1S/C31H51NO5/c1-6-31(4,5)30(36)37-27-17-20(2)16-22-13-12-21(3)26(29(22)27)15-14-24(33)18-25(34)19-28(35)32-23-10-8-7-9-11-23/h12-13,16,20-21,23-27,29,33-34H,6-11,14-15,17-19H2,1-5H3,(H,32,35)
InChIKeyNDJRQKHMWWVASB-UHFFFAOYSA-N
XLogP5.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-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-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The IUPAC name of [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 15223416) is [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-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(O)CC(=O)NC3CCCCC3)C21.
What is the InChIKey of [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is NDJRQKHMWWVASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO5/c1-6-31(4,5)30(36)37-27-17-20(2)16-22-13-12-21(3)26(29(22)27)15-14-24(33)18-25(34)19-28(35)32-23-10-8-7-9-11-23/h12-13,16,20-21,23-27,29,33-34H,6-11,14-15,17-19H2,1-5H3,(H,32,35).
What are the key properties of [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate has a molecular weight of 517.75 g/mol, XLogP of 5.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[7-(cyclohexylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 15223416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).