[30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate

C66H125NO6 — CID 11651004

IUPAC[30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/[C@H](O)CCCCCCCCCCCC
InChIInChI=1S/C66H125NO6/c1-3-5-7-9-11-13-15-16-30-34-37-41-45-49-53-57-66(72)73-60-54-50-46-42-38-35-32-29-27-25-23-21-19-17-18-20-22-24-26-28-31-33-36-40-44-48-52-56-65(71)67-63(61-68)64(70)59-58-62(69)55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,30,58-59,62-64,68-70H,3-10,12,14-15,17-29,31-57,60-61H2,1-2H3,(H,67,71)/b13-11-,30-16-,59-58+/t62-,63+,64-/m1/s1
InChIKeyZGBFGAHZKZQSLG-UMCOJZBLSA-N
MW1028.73 g/mol
LogP19.33
Rot. Bonds60

About [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate

[30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 11651004) has the molecular formula C66H125NO6 and a molecular weight of 1028.73 g/mol. Its IUPAC name is [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID11651004
Molecular FormulaC66H125NO6
Molecular Weight1028.73 g/mol
Exact Mass1027.95
IUPAC Name[30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/[C@H](O)CCCCCCCCCCCC
InChIInChI=1S/C66H125NO6/c1-3-5-7-9-11-13-15-16-30-34-37-41-45-49-53-57-66(72)73-60-54-50-46-42-38-35-32-29-27-25-23-21-19-17-18-20-22-24-26-28-31-33-36-40-44-48-52-56-65(71)67-63(61-68)64(70)59-58-62(69)55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,30,58-59,62-64,68-70H,3-10,12,14-15,17-29,31-57,60-61H2,1-2H3,(H,67,71)/b13-11-,30-16-,59-58+/t62-,63+,64-/m1/s1
InChIKeyZGBFGAHZKZQSLG-UMCOJZBLSA-N
XLogP19.33
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.73
LogP ≤ 519.33
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'}

Analyze [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 11651004) is [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/[C@H](O)CCCCCCCCCCCC.
What is the InChIKey of [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ZGBFGAHZKZQSLG-UMCOJZBLSA-N. The full InChI is InChI=1S/C66H125NO6/c1-3-5-7-9-11-13-15-16-30-34-37-41-45-49-53-57-66(72)73-60-54-50-46-42-38-35-32-29-27-25-23-21-19-17-18-20-22-24-26-28-31-33-36-40-44-48-52-56-65(71)67-63(61-68)64(70)59-58-62(69)55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,30,58-59,62-64,68-70H,3-10,12,14-15,17-29,31-57,60-61H2,1-2H3,(H,67,71)/b13-11-,30-16-,59-58+/t62-,63+,64-/m1/s1.
What are the key properties of [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
[30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1028.73 g/mol, XLogP of 19.33, 60 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [30-oxo-30-[[(E,2S,3R,6R)-1,3,6-trihydroxyoctadec-4-en-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 11651004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).