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

C29H49NO5 — CID 14477894

IUPAC[8-[7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCCCNC(=O)CC(O)CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21
InChIInChI=1S/C29H49NO5/c1-7-9-14-30-26(33)18-23(32)17-22(31)12-13-24-20(4)10-11-21-15-19(3)16-25(27(21)24)35-28(34)29(5,6)8-2/h10-11,15,19-20,22-25,27,31-32H,7-9,12-14,16-18H2,1-6H3,(H,30,33)
InChIKeySGDYTJKPCXIXQU-UHFFFAOYSA-N
MW491.71 g/mol
LogP4.94
Rot. Bonds13

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

[8-[7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (PubChem CID 14477894) has the molecular formula C29H49NO5 and a molecular weight of 491.71 g/mol. Its IUPAC name is [8-[7-(butylamino)-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-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
PubChem CID14477894
Molecular FormulaC29H49NO5
Molecular Weight491.71 g/mol
Exact Mass491.36
IUPAC Name[8-[7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
SMILESCCCCNC(=O)CC(O)CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21
InChIInChI=1S/C29H49NO5/c1-7-9-14-30-26(33)18-23(32)17-22(31)12-13-24-20(4)10-11-21-15-19(3)16-25(27(21)24)35-28(34)29(5,6)8-2/h10-11,15,19-20,22-25,27,31-32H,7-9,12-14,16-18H2,1-6H3,(H,30,33)
InChIKeySGDYTJKPCXIXQU-UHFFFAOYSA-N
XLogP4.94
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.71
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-[7-(butylamino)-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-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate (CID 14477894) is [8-[7-(butylamino)-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-(butylamino)-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-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate is CCCCNC(=O)CC(O)CC(O)CCC1C(C)C=CC2=CC(C)CC(OC(=O)C(C)(C)CC)C21.
What is the InChIKey of [8-[7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
The InChIKey is SGDYTJKPCXIXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO5/c1-7-9-14-30-26(33)18-23(32)17-22(31)12-13-24-20(4)10-11-21-15-19(3)16-25(27(21)24)35-28(34)29(5,6)8-2/h10-11,15,19-20,22-25,27,31-32H,7-9,12-14,16-18H2,1-6H3,(H,30,33).
What are the key properties of [8-[7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate?
[8-[7-(butylamino)-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 491.71 g/mol, XLogP of 4.94, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[7-(butylamino)-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 14477894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).