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

C66H127NO6 — CID 76966617

IUPAC[30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-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@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,31,62-63,66,68-69,72H,3-10,12,14-16,18-30,32-61H2,1-2H3,(H,67,70)/b13-11-,31-17-/t62-,63+,66-/m0/s1
InChIKeyGCDXVKZXCQGDHC-BLCQCPAESA-N
MW1030.74 g/mol
LogP19.56
Rot. Bonds61

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

[30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 76966617) has the molecular formula C66H127NO6 and a molecular weight of 1030.74 g/mol. Its IUPAC name is [30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID76966617
Molecular FormulaC66H127NO6
Molecular Weight1030.74 g/mol
Exact Mass1029.97
IUPAC Name[30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-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@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,31,62-63,66,68-69,72H,3-10,12,14-16,18-30,32-61H2,1-2H3,(H,67,70)/b13-11-,31-17-/t62-,63+,66-/m0/s1
InChIKeyGCDXVKZXCQGDHC-BLCQCPAESA-N
XLogP19.56
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds61
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001030.74
LogP ≤ 519.56
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'}

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Frequently Asked Questions

What is the IUPAC name of [30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 76966617) is [30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-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@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of [30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is GCDXVKZXCQGDHC-BLCQCPAESA-N. The full InChI is InChI=1S/C66H127NO6/c1-3-5-7-9-11-13-15-17-31-35-39-43-47-51-55-59-65(71)73-60-56-52-48-44-40-36-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-34-38-42-46-50-54-58-64(70)67-62(61-68)66(72)63(69)57-53-49-45-41-37-16-14-12-10-8-6-4-2/h11,13,17,31,62-63,66,68-69,72H,3-10,12,14-16,18-30,32-61H2,1-2H3,(H,67,70)/b13-11-,31-17-/t62-,63+,66-/m0/s1.
What are the key properties of [30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
[30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1030.74 g/mol, XLogP of 19.56, 61 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [30-oxo-30-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]triacontyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 76966617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).