[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C28H47NO5 — CID 11477109

IUPAC[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCCCNC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
InChIInChI=1S/C28H47NO5/c1-6-8-13-29-26(32)17-23(31)16-22(30)11-12-24-20(5)9-10-21-14-18(3)15-25(27(21)24)34-28(33)19(4)7-2/h9-10,14,18-20,22-25,27,30-31H,6-8,11-13,15-17H2,1-5H3,(H,29,32)/t18-,19-,20-,22+,23+,24-,25-,27-/m0/s1
InChIKeyKRJDLZFNQCEBHS-DQFUVGCASA-N
MW477.69 g/mol
LogP4.55
Rot. Bonds13

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

[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 11477109) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID11477109
Molecular FormulaC28H47NO5
Molecular Weight477.69 g/mol
Exact Mass477.35
IUPAC Name[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCCCCNC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C
InChIInChI=1S/C28H47NO5/c1-6-8-13-29-26(32)17-23(31)16-22(30)11-12-24-20(5)9-10-21-14-18(3)15-25(27(21)24)34-28(33)19(4)7-2/h9-10,14,18-20,22-25,27,30-31H,6-8,11-13,15-17H2,1-5H3,(H,29,32)/t18-,19-,20-,22+,23+,24-,25-,27-/m0/s1
InChIKeyKRJDLZFNQCEBHS-DQFUVGCASA-N
XLogP4.55
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.69
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 11477109) is [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CCCCNC(=O)C[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2OC(=O)[C@@H](C)CC)C=C[C@@H]1C.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is KRJDLZFNQCEBHS-DQFUVGCASA-N. The full InChI is InChI=1S/C28H47NO5/c1-6-8-13-29-26(32)17-23(31)16-22(30)11-12-24-20(5)9-10-21-14-18(3)15-25(27(21)24)34-28(33)19(4)7-2/h9-10,14,18-20,22-25,27,30-31H,6-8,11-13,15-17H2,1-5H3,(H,29,32)/t18-,19-,20-,22+,23+,24-,25-,27-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 477.69 g/mol, XLogP of 4.55, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-8-[(3R,5R)-7-(butylamino)-3,5-dihydroxy-7-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 11477109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).