[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate

C63H121NO6 — CID 73425489

IUPAC[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C63H121NO6/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(68)70-57-53-49-45-41-37-33-30-27-25-23-21-19-18-20-22-24-26-29-31-35-39-43-47-51-55-61(67)64-59(58-65)63(69)60(66)54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,28,59-60,63,65-66,69H,3-10,12,14-16,18-27,29-58H2,1-2H3,(H,64,67)/b13-11-,28-17-/t59-,60+,63-/m0/s1
InChIKeyRBBHGNBWKGCPAF-XEKXCHJCSA-N
MW988.66 g/mol
LogP18.39
Rot. Bonds58

About [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate

[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 73425489) has the molecular formula C63H121NO6 and a molecular weight of 988.66 g/mol. Its IUPAC name is [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID73425489
Molecular FormulaC63H121NO6
Molecular Weight988.66 g/mol
Exact Mass987.92
IUPAC Name[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C63H121NO6/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(68)70-57-53-49-45-41-37-33-30-27-25-23-21-19-18-20-22-24-26-29-31-35-39-43-47-51-55-61(67)64-59(58-65)63(69)60(66)54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,28,59-60,63,65-66,69H,3-10,12,14-16,18-27,29-58H2,1-2H3,(H,64,67)/b13-11-,28-17-/t59-,60+,63-/m0/s1
InChIKeyRBBHGNBWKGCPAF-XEKXCHJCSA-N
XLogP18.39
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds58
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.66
LogP ≤ 518.39
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 [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 73425489) is [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.
What is the InChIKey of [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is RBBHGNBWKGCPAF-XEKXCHJCSA-N. The full InChI is InChI=1S/C63H121NO6/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-56-62(68)70-57-53-49-45-41-37-33-30-27-25-23-21-19-18-20-22-24-26-29-31-35-39-43-47-51-55-61(67)64-59(58-65)63(69)60(66)54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,28,59-60,63,65-66,69H,3-10,12,14-16,18-27,29-58H2,1-2H3,(H,64,67)/b13-11-,28-17-/t59-,60+,63-/m0/s1.
What are the key properties of [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate?
[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 988.66 g/mol, XLogP of 18.39, 58 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 73425489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).