[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate

C63H125NO6 — CID 58418606

IUPAC[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C63H125NO6/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/h59-60,63,65-66,69H,3-58H2,1-2H3,(H,64,67)/t59-,60+,63-/m0/s1
InChIKeyMIUIRGGKIICMBP-NFOZDHADSA-N
MW992.69 g/mol
LogP18.83
Rot. Bonds60

About [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate

[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate (PubChem CID 58418606) has the molecular formula C63H125NO6 and a molecular weight of 992.69 g/mol. Its IUPAC name is [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate.

Molecular Properties

Compound Name[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate
PubChem CID58418606
Molecular FormulaC63H125NO6
Molecular Weight992.69 g/mol
Exact Mass991.95
IUPAC Name[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
InChIInChI=1S/C63H125NO6/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/h59-60,63,65-66,69H,3-58H2,1-2H3,(H,64,67)/t59-,60+,63-/m0/s1
InChIKeyMIUIRGGKIICMBP-NFOZDHADSA-N
XLogP18.83
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds60
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500992.69
LogP ≤ 518.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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] octadecanoate?
The IUPAC name of [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate (CID 58418606) is [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate.
What is the SMILES notation for [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate?
The canonical SMILES for [27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=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] octadecanoate?
The InChIKey is MIUIRGGKIICMBP-NFOZDHADSA-N. The full InChI is InChI=1S/C63H125NO6/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/h59-60,63,65-66,69H,3-58H2,1-2H3,(H,64,67)/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] octadecanoate?
[27-oxo-27-[[(2S,3S,4R)-1,3,4-trihydroxyoctadecan-2-yl]amino]heptacosyl] octadecanoate has a molecular weight of 992.69 g/mol, XLogP of 18.83, 60 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] octadecanoate is sourced from PubChem (CID 58418606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).