[30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

C66H127NO5 — CID 138319318

IUPAC[30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C66H127NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,63-64,68-69H,3-10,12,14-16,18-30,32-62H2,1-2H3,(H,67,70)/b13-11-,31-17-/t63-,64+/m0/s1
InChIKeyMQTCNSAXDVIJRQ-WQNRZITFSA-N
MW1014.74 g/mol
LogP20.59
Rot. Bonds61

About [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate

[30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 138319318) has the molecular formula C66H127NO5 and a molecular weight of 1014.74 g/mol. Its IUPAC name is [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID138319318
Molecular FormulaC66H127NO5
Molecular Weight1014.74 g/mol
Exact Mass1013.97
IUPAC Name[30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C66H127NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,63-64,68-69H,3-10,12,14-16,18-30,32-62H2,1-2H3,(H,67,70)/b13-11-,31-17-/t63-,64+/m0/s1
InChIKeyMQTCNSAXDVIJRQ-WQNRZITFSA-N
XLogP20.59
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds61
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.74
LogP ≤ 520.59
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 [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 138319318) is [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is MQTCNSAXDVIJRQ-WQNRZITFSA-N. The full InChI is InChI=1S/C66H127NO5/c1-3-5-7-9-11-13-15-17-31-36-40-44-48-52-56-60-66(71)72-61-57-53-49-45-41-37-33-30-28-26-24-22-20-18-19-21-23-25-27-29-32-35-39-43-47-51-55-59-65(70)67-63(62-68)64(69)58-54-50-46-42-38-34-16-14-12-10-8-6-4-2/h11,13,17,31,63-64,68-69H,3-10,12,14-16,18-30,32-62H2,1-2H3,(H,67,70)/b13-11-,31-17-/t63-,64+/m0/s1.
What are the key properties of [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate?
[30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1014.74 g/mol, XLogP of 20.59, 61 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [30-[[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]amino]-30-oxotriacontyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 138319318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).