[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate

C70H132O10 — CID 54334095

IUPAC[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C70H132O10/c1-6-11-16-21-26-31-36-41-46-51-56-65(71)76-61-63(78-67(73)58-53-48-43-38-33-28-23-18-13-8-3)70(80-69(75)60-55-50-45-40-35-30-25-20-15-10-5)64(79-68(74)59-54-49-44-39-34-29-24-19-14-9-4)62-77-66(72)57-52-47-42-37-32-27-22-17-12-7-2/h63-64,70H,6-62H2,1-5H3/t63-,64+,70?
InChIKeyTUFPXXKNSCYPKN-BMAMSERQSA-N
MW1133.82 g/mol
LogP21.36
Rot. Bonds64

About [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate

[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate (PubChem CID 54334095) has the molecular formula C70H132O10 and a molecular weight of 1133.82 g/mol. Its IUPAC name is [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate.

Molecular Properties

Compound Name[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
PubChem CID54334095
Molecular FormulaC70H132O10
Molecular Weight1133.82 g/mol
Exact Mass1132.98
IUPAC Name[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
InChIInChI=1S/C70H132O10/c1-6-11-16-21-26-31-36-41-46-51-56-65(71)76-61-63(78-67(73)58-53-48-43-38-33-28-23-18-13-8-3)70(80-69(75)60-55-50-45-40-35-30-25-20-15-10-5)64(79-68(74)59-54-49-44-39-34-29-24-19-14-9-4)62-77-66(72)57-52-47-42-37-32-27-22-17-12-7-2/h63-64,70H,6-62H2,1-5H3/t63-,64+,70?
InChIKeyTUFPXXKNSCYPKN-BMAMSERQSA-N
XLogP21.36
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds64
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001133.82
LogP ≤ 521.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[[(Z)-octadec-9-enoyl]oxy]hexyl] (Z)-octadec-9-enoate
CID 75124258
[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
CID 91160656
[6-hydroxy-2,3,4,5-tetrakis[[(E)-octadec-9-enoyl]oxy]hexyl] (E)-octadec-9-enoate
CID 156628184
[(2R,3S,4R)-2,3,4-tris[[(Z)-octadec-9-enoyl]oxy]-5-oxopentyl] (Z)-octadec-9-enoate
CID 151266234
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
[(2R)-1-heptadecanoyloxy-3-hexadecanoyloxypropan-2-yl] nonadecanoate
CID 131815042
[(2R)-1-decanoyloxy-3-tridecanoyloxypropan-2-yl] tetradecanoate
CID 131805351
(2-henicosanoyloxy-3-nonanoyloxypropyl) hexatriacontanoate
CID 164501169
[(2S)-1-decanoyloxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 131777975
2,3-di(heptadecanoyloxy)propyl octacosanoate
CID 165202616
[(2S)-1-henicosanoyloxy-3-pentadecanoyloxypropan-2-yl] docosanoate
CID 131811423
1,3-di(hexadecanoyloxy)propan-2-yl docosanoate
CID 131755057

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate?
The IUPAC name of [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate (CID 54334095) is [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate.
What is the SMILES notation for [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate?
The canonical SMILES for [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate is CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC)C(OC(=O)CCCCCCCCCCCC)[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate?
The InChIKey is TUFPXXKNSCYPKN-BMAMSERQSA-N. The full InChI is InChI=1S/C70H132O10/c1-6-11-16-21-26-31-36-41-46-51-56-65(71)76-61-63(78-67(73)58-53-48-43-38-33-28-23-18-13-8-3)70(80-69(75)60-55-50-45-40-35-30-25-20-15-10-5)64(79-68(74)59-54-49-44-39-34-29-24-19-14-9-4)62-77-66(72)57-52-47-42-37-32-27-22-17-12-7-2/h63-64,70H,6-62H2,1-5H3/t63-,64+,70?.
What are the key properties of [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate?
[(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate has a molecular weight of 1133.82 g/mol, XLogP of 21.36, 64 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2,3,4,5-tetra(tridecanoyloxy)pentyl] tridecanoate is sourced from PubChem (CID 54334095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).