[(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate

C60H117NO5 — CID 73425527

IUPAC[(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C60H117NO5/c1-5-9-13-17-21-25-27-29-30-32-34-38-40-44-48-52-58(62)61-56(55-65-59(63)53-49-45-41-35-23-19-15-11-7-3)57(66-60(64)54-50-46-42-36-24-20-16-12-8-4)51-47-43-39-37-33-31-28-26-22-18-14-10-6-2/h56-57H,5-55H2,1-4H3,(H,61,62)/t56-,57+/m0/s1
InChIKeyBPBZYIYNCZXPNH-JBQXKKLXSA-N
MW932.60 g/mol
LogP19.51
Rot. Bonds55

About [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate

[(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate (PubChem CID 73425527) has the molecular formula C60H117NO5 and a molecular weight of 932.60 g/mol. Its IUPAC name is [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate.

Molecular Properties

Compound Name[(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate
PubChem CID73425527
Molecular FormulaC60H117NO5
Molecular Weight932.60 g/mol
Exact Mass931.89
IUPAC Name[(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C60H117NO5/c1-5-9-13-17-21-25-27-29-30-32-34-38-40-44-48-52-58(62)61-56(55-65-59(63)53-49-45-41-35-23-19-15-11-7-3)57(66-60(64)54-50-46-42-36-24-20-16-12-8-4)51-47-43-39-37-33-31-28-26-22-18-14-10-6-2/h56-57H,5-55H2,1-4H3,(H,61,62)/t56-,57+/m0/s1
InChIKeyBPBZYIYNCZXPNH-JBQXKKLXSA-N
XLogP19.51
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds55
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.60
LogP ≤ 519.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Octadecanoic acid, 2-[(1-oxooctadecyl)amino]ethyl ester
CID 84377
Ceramide 1
CID 58418606
Tetraacetylphytosphingosine
CID 10972946
Palmitoyl myristyl serinate
CID 54485594
[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2S,3R)-2,3-diacetyloxyicosanoyl]amino]docosyl] acetate
CID 16086462
[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R,3S)-2,3-diacetyloxyicosanoyl]amino]docosyl] acetate
CID 16086480
(5R,19R,33R)-5,19,33-trimethyl-1,15,29-trioxa-4,18,32-triazacyclodotetracontane-14,28,42-trione
CID 15885025
Distearyl lauroyl glutamate
CID 53660809
[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R)-2-acetyloxyicosanoyl]amino]docosyl] acetate
CID 16086461
[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2R,3R)-2,3-diacetyloxyicosanoyl]amino]docosyl] acetate
CID 16086478
[(2S,3S,4R)-3,4-diacetyloxy-2-[[(2S,3S)-2,3-diacetyloxyicosanoyl]amino]docosyl] acetate
CID 16086479
Serratamolide
CID 168994

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate?
The IUPAC name of [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate (CID 73425527) is [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate.
What is the SMILES notation for [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate?
The canonical SMILES for [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate is CCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC(=O)CCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate?
The InChIKey is BPBZYIYNCZXPNH-JBQXKKLXSA-N. The full InChI is InChI=1S/C60H117NO5/c1-5-9-13-17-21-25-27-29-30-32-34-38-40-44-48-52-58(62)61-56(55-65-59(63)53-49-45-41-35-23-19-15-11-7-3)57(66-60(64)54-50-46-42-36-24-20-16-12-8-4)51-47-43-39-37-33-31-28-26-22-18-14-10-6-2/h56-57H,5-55H2,1-4H3,(H,61,62)/t56-,57+/m0/s1.
What are the key properties of [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate?
[(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate has a molecular weight of 932.60 g/mol, XLogP of 19.51, 55 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-dodecanoyloxy-2-(octadecanoylamino)octadecyl] dodecanoate is sourced from PubChem (CID 73425527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).