(7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide

C28H47NO3 — CID 70462020

IUPAC(7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide
SMILESCCCCNC(=O)CCCCC(O)/C=C\CC/C=C/C(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H47NO3/c1-2-3-14-29-27(32)13-9-8-11-25(30)10-6-4-5-7-12-26(31)21-28-18-22-15-23(19-28)17-24(16-22)20-28/h6-7,10,12,22-26,30-31H,2-5,8-9,11,13-21H2,1H3,(H,29,32)/b10-6-,12-7+
InChIKeyRTNZFSIIILISNO-KMJJTFSOSA-N
MW445.69 g/mol
LogP5.68
Rot. Bonds15

About (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide

(7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide (PubChem CID 70462020) has the molecular formula C28H47NO3 and a molecular weight of 445.69 g/mol. Its IUPAC name is (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide.

Molecular Properties

Compound Name(7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide
PubChem CID70462020
Molecular FormulaC28H47NO3
Molecular Weight445.69 g/mol
Exact Mass445.36
IUPAC Name(7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide
SMILESCCCCNC(=O)CCCCC(O)/C=C\CC/C=C/C(O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H47NO3/c1-2-3-14-29-27(32)13-9-8-11-25(30)10-6-4-5-7-12-26(31)21-28-18-22-15-23(19-28)17-24(16-22)20-28/h6-7,10,12,22-26,30-31H,2-5,8-9,11,13-21H2,1H3,(H,29,32)/b10-6-,12-7+
InChIKeyRTNZFSIIILISNO-KMJJTFSOSA-N
XLogP5.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.69
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide?
The IUPAC name of (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide (CID 70462020) is (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide.
What is the SMILES notation for (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide?
The canonical SMILES for (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide is CCCCNC(=O)CCCCC(O)/C=C\CC/C=C/C(O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide?
The InChIKey is RTNZFSIIILISNO-KMJJTFSOSA-N. The full InChI is InChI=1S/C28H47NO3/c1-2-3-14-29-27(32)13-9-8-11-25(30)10-6-4-5-7-12-26(31)21-28-18-22-15-23(19-28)17-24(16-22)20-28/h6-7,10,12,22-26,30-31H,2-5,8-9,11,13-21H2,1H3,(H,29,32)/b10-6-,12-7+.
What are the key properties of (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide?
(7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide has a molecular weight of 445.69 g/mol, XLogP of 5.68, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,11E)-14-(1-adamantyl)-N-butyl-6,13-dihydroxytetradeca-7,11-dienamide is sourced from PubChem (CID 70462020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).