4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid

C64H104F2NO12P — CID 139666576

IUPAC4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C(F)(F)CCCCCCCCCCCC)[C@H](OCCCC(=O)O)O[C@H](CO)[C@H]1OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H104F2NO12P/c1-4-7-10-13-16-19-21-23-26-29-38-47-57(71)76-52(41-33-28-25-22-18-15-12-9-6-3)50-58(72)78-61-59(67-63(73)64(65,66)48-39-30-27-24-20-17-14-11-8-5-2)62(75-49-40-46-56(69)70)77-55(51-68)60(61)79-80(74,53-42-34-31-35-43-53)54-44-36-32-37-45-54/h31-32,34-37,42-45,52,55,59-62,68H,4-30,33,38-41,46-51H2,1-3H3,(H,67,73)(H,69,70)/t52-,55-,59-,60-,61-,62-/m1/s1
InChIKeyCOBJPEXHHSRSFD-KLYWNGLYSA-N
MW1148.50 g/mol
LogP15.17
Rot. Bonds49

About 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid

4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid (PubChem CID 139666576) has the molecular formula C64H104F2NO12P and a molecular weight of 1148.50 g/mol. Its IUPAC name is 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid
PubChem CID139666576
Molecular FormulaC64H104F2NO12P
Molecular Weight1148.50 g/mol
Exact Mass1147.73
IUPAC Name4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C(F)(F)CCCCCCCCCCCC)[C@H](OCCCC(=O)O)O[C@H](CO)[C@H]1OP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C64H104F2NO12P/c1-4-7-10-13-16-19-21-23-26-29-38-47-57(71)76-52(41-33-28-25-22-18-15-12-9-6-3)50-58(72)78-61-59(67-63(73)64(65,66)48-39-30-27-24-20-17-14-11-8-5-2)62(75-49-40-46-56(69)70)77-55(51-68)60(61)79-80(74,53-42-34-31-35-43-53)54-44-36-32-37-45-54/h31-32,34-37,42-45,52,55,59-62,68H,4-30,33,38-41,46-51H2,1-3H3,(H,67,73)(H,69,70)/t52-,55-,59-,60-,61-,62-/m1/s1
InChIKeyCOBJPEXHHSRSFD-KLYWNGLYSA-N
XLogP15.17
TPSA183.99 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds49
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001148.50
LogP ≤ 515.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-2-[2-[[(3R)-3-decanoyloxytetradecanoyl]amino]ethoxy]-6-(hydroxymethyl)-5-phosphonooxyoxan-4-yl] (3R)-3-decanoyloxytetradecanoate
CID 58982609
[(2R,4R,5S)-2-[2,2-bis(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 88873469
[(3S,4R,5S)-2-[2,2-bis(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 88873455
[(2R,3R,4R,5S,6R)-2-[(2S)-2-amino-3-oxo-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-5-diphenoxyphosphoryloxy-6-(hydroxymethyl)-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-tetradecanoyloxytetradecanoate
CID 22952462
N,N-diethylethanamine;2-[2-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxyethyl-[(3R)-3-tetradecanoyloxytetradecanoyl]amino]acetic acid
CID 173116934
[(6R)-1-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-4-[[(3R)-3-(8-phenyloctanoyloxy)tetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxy-4-oxoheptadecan-6-yl] decanoate
CID 167584524
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,3S,5R)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 71452796
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 89083155
(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
(2S)-2-[[(3R)-3-heptanoyloxytetradecanoyl]amino]-3-[(2R,3R,4R,5S,6R)-3-[[(3R)-3-heptanoyloxytetradecanoyl]amino]-4-[(3R)-3-heptanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 56632402
(2S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-undecanoyloxytetradecanoyl]amino]-4-[(3R)-3-undecanoyloxytetradecanoyl]oxyoxan-2-yl]oxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propanoic acid
CID 56610164
(2S)-2-[[(3R)-3-decanoyloxytetradecanoyl]amino]-3-[(2S,3R,4R,5S,6R)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 87596412

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid?
The IUPAC name of 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid (CID 139666576) is 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid.
What is the SMILES notation for 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid?
The canonical SMILES for 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C(F)(F)CCCCCCCCCCCC)[C@H](OCCCC(=O)O)O[C@H](CO)[C@H]1OP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid?
The InChIKey is COBJPEXHHSRSFD-KLYWNGLYSA-N. The full InChI is InChI=1S/C64H104F2NO12P/c1-4-7-10-13-16-19-21-23-26-29-38-47-57(71)76-52(41-33-28-25-22-18-15-12-9-6-3)50-58(72)78-61-59(67-63(73)64(65,66)48-39-30-27-24-20-17-14-11-8-5-2)62(75-49-40-46-56(69)70)77-55(51-68)60(61)79-80(74,53-42-34-31-35-43-53)54-44-36-32-37-45-54/h31-32,34-37,42-45,52,55,59-62,68H,4-30,33,38-41,46-51H2,1-3H3,(H,67,73)(H,69,70)/t52-,55-,59-,60-,61-,62-/m1/s1.
What are the key properties of 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid?
4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid has a molecular weight of 1148.50 g/mol, XLogP of 15.17, 49 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R,4R,5S,6R)-3-(2,2-difluorotetradecanoylamino)-5-diphenylphosphoryloxy-6-(hydroxymethyl)-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 139666576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).