(2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid

C58H104N2O14 — CID 15813652

IUPAC(2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C58H104N2O14/c1-8-11-14-17-20-23-25-28-31-34-37-40-50(64)59-53(57(67)68)44(4)70-58-54(56(72-47(7)63)55(71-46(6)62)49(74-58)43-69-45(5)61)60-51(65)42-48(39-36-33-30-27-22-19-16-13-10-3)73-52(66)41-38-35-32-29-26-24-21-18-15-12-9-2/h44,48-49,53-56,58H,8-43H2,1-7H3,(H,59,64)(H,60,65)(H,67,68)/t44-,48-,49-,53+,54-,55-,56-,58-/m1/s1
InChIKeyDBMLRQYIRVWQEO-QIMMIAEWSA-N
MW1053.47 g/mol
LogP12.22
Rot. Bonds47

About (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid

(2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid (PubChem CID 15813652) has the molecular formula C58H104N2O14 and a molecular weight of 1053.47 g/mol. Its IUPAC name is (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid
PubChem CID15813652
Molecular FormulaC58H104N2O14
Molecular Weight1053.47 g/mol
Exact Mass1052.75
IUPAC Name(2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid
SMILESCCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C58H104N2O14/c1-8-11-14-17-20-23-25-28-31-34-37-40-50(64)59-53(57(67)68)44(4)70-58-54(56(72-47(7)63)55(71-46(6)62)49(74-58)43-69-45(5)61)60-51(65)42-48(39-36-33-30-27-22-19-16-13-10-3)73-52(66)41-38-35-32-29-26-24-21-18-15-12-9-2/h44,48-49,53-56,58H,8-43H2,1-7H3,(H,59,64)(H,60,65)(H,67,68)/t44-,48-,49-,53+,54-,55-,56-,58-/m1/s1
InChIKeyDBMLRQYIRVWQEO-QIMMIAEWSA-N
XLogP12.22
TPSA219.16 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds47
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.47
LogP ≤ 512.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]propanoic acid
CID 10724903
2-[[(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)propanoyl]amino]acetic acid
CID 10582029
(2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]propanoic acid
CID 10724654
[(2R,3S,4R,5S)-3,4,5-triacetyloxy-6-[(2R,3R)-2-(hexacosanoylamino)-3-hydroxynonyl]oxan-2-yl]methyl acetate
CID 24964073
[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(pentadecanoylamino)oxan-2-yl] 2-phenylacetate
CID 95370536
2-(tetradecanoylamino)-3-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoic acid
CID 11061271
(2R)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-5-formyloxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 58475059
3-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 59716228
benzyl (2S)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-(tetradecanoylamino)oxan-2-yl]oxy-2-(tetradecanoylamino)propanoate
CID 10629570
[(2R,3R,4R,5S,6S)-3,4,6-triacetyloxy-5-(butanoylamino)oxan-2-yl]methyl acetate
CID 98286307
(2S,3R)-2-[3-(3-hexadecanoyloxyoctadecanoylamino)propanoylamino]-3-hydroxybutanoic acid
CID 54384255
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 58890137

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid (CID 15813652) is (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid is CCCCCCCCCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid?
The InChIKey is DBMLRQYIRVWQEO-QIMMIAEWSA-N. The full InChI is InChI=1S/C58H104N2O14/c1-8-11-14-17-20-23-25-28-31-34-37-40-50(64)59-53(57(67)68)44(4)70-58-54(56(72-47(7)63)55(71-46(6)62)49(74-58)43-69-45(5)61)60-51(65)42-48(39-36-33-30-27-22-19-16-13-10-3)73-52(66)41-38-35-32-29-26-24-21-18-15-12-9-2/h44,48-49,53-56,58H,8-43H2,1-7H3,(H,59,64)(H,60,65)(H,67,68)/t44-,48-,49-,53+,54-,55-,56-,58-/m1/s1.
What are the key properties of (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid?
(2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid has a molecular weight of 1053.47 g/mol, XLogP of 12.22, 47 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2R,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-2-yl]oxy-2-(tetradecanoylamino)butanoic acid is sourced from PubChem (CID 15813652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).