[34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

C68H131NO5 — CID 171120751

IUPAC[34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C68H131NO5/c1-3-5-7-9-11-13-15-16-34-38-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-40-14-12-10-8-6-4-2/h11,13,16,34,65-66,70-71H,3-10,12,14-15,17-33,35-64H2,1-2H3,(H,69,72)/b13-11-,34-16-/t65-,66+/m0/s1
InChIKeyKIXCGXBBMDBYON-NWSNTQBKSA-N
MW1042.80 g/mol
LogP21.37
Rot. Bonds63

About [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

[34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 171120751) has the molecular formula C68H131NO5 and a molecular weight of 1042.80 g/mol. Its IUPAC name is [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID171120751
Molecular FormulaC68H131NO5
Molecular Weight1042.80 g/mol
Exact Mass1042.00
IUPAC Name[34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C68H131NO5/c1-3-5-7-9-11-13-15-16-34-38-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-40-14-12-10-8-6-4-2/h11,13,16,34,65-66,70-71H,3-10,12,14-15,17-33,35-64H2,1-2H3,(H,69,72)/b13-11-,34-16-/t65-,66+/m0/s1
InChIKeyKIXCGXBBMDBYON-NWSNTQBKSA-N
XLogP21.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds63
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.80
LogP ≤ 521.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

C16-Ceramide
CID 5283564
Cer(d18:1/24:1(15Z))
CID 5283568
C24-Ceramide
CID 5283571
C8-Ceramide
CID 5702614
C18-Ceramide
CID 5283565
Cer(d18:1/20:0)
CID 5283566
Cer(d18:1/22:0)
CID 5283567
C26 Cer
CID 5283570
Ceramide NP
CID 57378373
N-Oleoyl-L-Serine
CID 44190514
N-Lauroyl-D-erythro-sphingosine
CID 5283562
N-(oleoyl)-ceramide
CID 5283563

Frequently Asked Questions

What is the IUPAC name of [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 171120751) is [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC.
What is the InChIKey of [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is KIXCGXBBMDBYON-NWSNTQBKSA-N. The full InChI is InChI=1S/C68H131NO5/c1-3-5-7-9-11-13-15-16-34-38-42-46-50-54-58-62-68(73)74-63-59-55-51-47-43-39-36-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-35-37-41-45-49-53-57-61-67(72)69-65(64-70)66(71)60-56-52-48-44-40-14-12-10-8-6-4-2/h11,13,16,34,65-66,70-71H,3-10,12,14-15,17-33,35-64H2,1-2H3,(H,69,72)/b13-11-,34-16-/t65-,66+/m0/s1.
What are the key properties of [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
[34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1042.80 g/mol, XLogP of 21.37, 63 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [34-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-34-oxotetratriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 171120751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).