6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide

C58H108N2O6 — CID 174550922

IUPAC6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide
SMILESCCCCCCCCC=CCCCC(C(O)C(CC(=O)CCC(=O)NNC(=O)CCC(=O)CC(C(O)C(CCC/C=C\CCCCCCCC)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C58H108N2O6/c1-15-17-19-21-23-25-27-29-31-33-35-37-47(55(3,4)5)53(65)49(57(9,10)11)43-45(61)39-41-51(63)59-60-52(64)42-40-46(62)44-50(58(12,13)14)54(66)48(56(6,7)8)38-36-34-32-30-28-26-24-22-20-18-16-2/h29-32,47-50,53-54,65-66H,15-28,33-44H2,1-14H3,(H,59,63)(H,60,64)/b31-29-,32-30?
InChIKeyISVVKZGZVZPEFQ-KTYXQPBJSA-N
MW929.51 g/mol
LogP14.94
Rot. Bonds36

About 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide

6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide (PubChem CID 174550922) has the molecular formula C58H108N2O6 and a molecular weight of 929.51 g/mol. Its IUPAC name is 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide.

Molecular Properties

Compound Name6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide
PubChem CID174550922
Molecular FormulaC58H108N2O6
Molecular Weight929.51 g/mol
Exact Mass928.82
IUPAC Name6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide
SMILESCCCCCCCCC=CCCCC(C(O)C(CC(=O)CCC(=O)NNC(=O)CCC(=O)CC(C(O)C(CCC/C=C\CCCCCCCC)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C58H108N2O6/c1-15-17-19-21-23-25-27-29-31-33-35-37-47(55(3,4)5)53(65)49(57(9,10)11)43-45(61)39-41-51(63)59-60-52(64)42-40-46(62)44-50(58(12,13)14)54(66)48(56(6,7)8)38-36-34-32-30-28-26-24-22-20-18-16-2/h29-32,47-50,53-54,65-66H,15-28,33-44H2,1-14H3,(H,59,63)(H,60,64)/b31-29-,32-30?
InChIKeyISVVKZGZVZPEFQ-KTYXQPBJSA-N
XLogP14.94
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.51
LogP ≤ 514.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7,9-ditert-butyl-8-hydroxy-5-oxodocos-13-enoic acid
CID 174565902
(Z)-7,9-ditert-butyl-8-hydroxydocos-13-enoic acid
CID 174565901
(E,3R)-2,2-dimethylheptadec-7-en-3-ol
CID 176767686
N-[(E)-1,3,4-trihydroxyheptadec-8-en-2-yl]henicosanamide
CID 138153053
N-[(E)-1,3,4-trihydroxypentadec-8-en-2-yl]tritriacontanamide
CID 138276247
N-[(E)-1,3,4-trihydroxyicos-8-en-2-yl]icosanamide
CID 138130445
(Z)-N-[(E)-1,3,4-trihydroxytetracos-8-en-2-yl]nonadec-9-enamide
CID 138272392
N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]nonacosanamide
CID 138315416
(Z)-N-[(E)-1,3,4-trihydroxyhexacos-8-en-2-yl]dodec-5-enamide
CID 138231958
N-[(E)-1,3,4-trihydroxyhenicos-8-en-2-yl]tritriacontanamide
CID 138291467
N-[(E)-1,3,4-trihydroxytriacont-8-en-2-yl]pentacosanamide
CID 138261847
N-[(E,2S,3S,4R)-1,3,4-trihydroxyoctadec-8-en-2-yl]octadecanamide
CID 90657232

Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide?
The IUPAC name of 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide (CID 174550922) is 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide.
What is the SMILES notation for 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide?
The canonical SMILES for 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide is CCCCCCCCC=CCCCC(C(O)C(CC(=O)CCC(=O)NNC(=O)CCC(=O)CC(C(O)C(CCC/C=C\CCCCCCCC)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide?
The InChIKey is ISVVKZGZVZPEFQ-KTYXQPBJSA-N. The full InChI is InChI=1S/C58H108N2O6/c1-15-17-19-21-23-25-27-29-31-33-35-37-47(55(3,4)5)53(65)49(57(9,10)11)43-45(61)39-41-51(63)59-60-52(64)42-40-46(62)44-50(58(12,13)14)54(66)48(56(6,7)8)38-36-34-32-30-28-26-24-22-20-18-16-2/h29-32,47-50,53-54,65-66H,15-28,33-44H2,1-14H3,(H,59,63)(H,60,64)/b31-29-,32-30?.
What are the key properties of 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide?
6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide has a molecular weight of 929.51 g/mol, XLogP of 14.94, 36 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-N'-[(Z)-6,8-ditert-butyl-7-hydroxy-4-oxohenicos-12-enoyl]-7-hydroxy-4-oxohenicos-12-enehydrazide is sourced from PubChem (CID 174550922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).