[33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

C67H129NO5 — CID 171120750

IUPAC[33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C67H129NO5/c1-3-5-7-9-11-13-15-16-33-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-35-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-34-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,33,64-65,69-70H,3-10,12,14-15,17-32,34-63H2,1-2H3,(H,68,71)/b13-11-,33-16-/t64-,65+/m0/s1
InChIKeyMQFKFMUVQPSRQT-LGXQOASISA-N
MW1028.77 g/mol
LogP20.98
Rot. Bonds62

About [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

[33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 171120750) has the molecular formula C67H129NO5 and a molecular weight of 1028.77 g/mol. Its IUPAC name is [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID171120750
Molecular FormulaC67H129NO5
Molecular Weight1028.77 g/mol
Exact Mass1027.99
IUPAC Name[33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC
InChIInChI=1S/C67H129NO5/c1-3-5-7-9-11-13-15-16-33-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-35-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-34-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,33,64-65,69-70H,3-10,12,14-15,17-32,34-63H2,1-2H3,(H,68,71)/b13-11-,33-16-/t64-,65+/m0/s1
InChIKeyMQFKFMUVQPSRQT-LGXQOASISA-N
XLogP20.98
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds62
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001028.77
LogP ≤ 520.98
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'}

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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 [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 171120750) is [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCC.
What is the InChIKey of [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is MQFKFMUVQPSRQT-LGXQOASISA-N. The full InChI is InChI=1S/C67H129NO5/c1-3-5-7-9-11-13-15-16-33-37-41-45-49-53-57-61-67(72)73-62-58-54-50-46-42-38-35-32-30-28-26-24-22-20-18-17-19-21-23-25-27-29-31-34-36-40-44-48-52-56-60-66(71)68-64(63-69)65(70)59-55-51-47-43-39-14-12-10-8-6-4-2/h11,13,16,33,64-65,69-70H,3-10,12,14-15,17-32,34-63H2,1-2H3,(H,68,71)/b13-11-,33-16-/t64-,65+/m0/s1.
What are the key properties of [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
[33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1028.77 g/mol, XLogP of 20.98, 62 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [33-[[(2S,3R)-1,3-dihydroxyhexadecan-2-yl]amino]-33-oxotritriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 171120750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).