[2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid

C96H184N2O21P2 — CID 89136907

IUPAC[2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCC(CO)(COC1OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)COP(C)(=O)O
InChIInChI=1S/C96H184N2O21P2/c1-8-14-20-26-32-38-41-47-53-59-65-71-88(103)114-82(68-62-56-50-44-35-29-23-17-11-4)74-86(101)97-78-96(79-100,81-113-120(7,107)108)80-112-95-92(98-87(102)75-83(69-63-57-51-45-36-30-24-18-12-5)115-89(104)72-66-60-54-48-42-39-33-27-21-15-9-2)94(93(85(77-99)117-95)119-121(109,110)111)118-91(106)76-84(70-64-58-52-46-37-31-25-19-13-6)116-90(105)73-67-61-55-49-43-40-34-28-22-16-10-3/h82-85,92-95,99-100H,8-81H2,1-7H3,(H,97,101)(H,98,102)(H,107,108)(H2,109,110,111)/t82-,83-,84-,85?,92+,93-,94?,95?,96?/m1/s1
InChIKeyWMGFETFIPRWQIF-LCFYKBHZSA-N
MW1764.47 g/mol
LogP24.29
Rot. Bonds89

About [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid

[2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid (PubChem CID 89136907) has the molecular formula C96H184N2O21P2 and a molecular weight of 1764.47 g/mol. Its IUPAC name is [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid.

Molecular Properties

Compound Name[2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid
PubChem CID89136907
Molecular FormulaC96H184N2O21P2
Molecular Weight1764.47 g/mol
Exact Mass1763.29
IUPAC Name[2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCC(CO)(COC1OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)COP(C)(=O)O
InChIInChI=1S/C96H184N2O21P2/c1-8-14-20-26-32-38-41-47-53-59-65-71-88(103)114-82(68-62-56-50-44-35-29-23-17-11-4)74-86(101)97-78-96(79-100,81-113-120(7,107)108)80-112-95-92(98-87(102)75-83(69-63-57-51-45-36-30-24-18-12-5)115-89(104)72-66-60-54-48-42-39-33-27-21-15-9-2)94(93(85(77-99)117-95)119-121(109,110)111)118-91(106)76-84(70-64-58-52-46-37-31-25-19-13-6)116-90(105)73-67-61-55-49-43-40-34-28-22-16-10-3/h82-85,92-95,99-100H,8-81H2,1-7H3,(H,97,101)(H,98,102)(H,107,108)(H2,109,110,111)/t82-,83-,84-,85?,92+,93-,94?,95?,96?/m1/s1
InChIKeyWMGFETFIPRWQIF-LCFYKBHZSA-N
XLogP24.29
TPSA335.61 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds89
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001764.47
LogP ≤ 524.29
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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Related Compounds

[(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,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,3S,4R,5S,6S)-2-(hydroxymethyl)-6-[(2R)-3-hydroxy-2-[[(3R)-3-undecanoyloxytetradecanoyl]amino]propoxy]-3-phosphonooxy-5-[[(3R)-3-undecanoyloxytetradecanoyl]amino]oxan-4-yl] (3R)-3-undecanoyloxytetradecanoate
CID 87597995
(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-[(2R,4R,5S)-3-[[(3R)-3-decanoyloxytetradecanoyl]amino]-4-[(3R)-3-decanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 89083155
(2S)-3-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxy-2-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propanoic acid
CID 11159260
(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
(2S)-2-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-3-[(2R,5S)-3-[[(3R)-3-hexanoyloxytetradecanoyl]amino]-4-[(3R)-3-hexanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-5-phosphonooxyoxan-2-yl]oxypropanoic acid
CID 126687682
(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

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid?
The IUPAC name of [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid (CID 89136907) is [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid.
What is the SMILES notation for [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid?
The canonical SMILES for [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCC(CO)(COC1OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)COP(C)(=O)O.
What is the InChIKey of [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid?
The InChIKey is WMGFETFIPRWQIF-LCFYKBHZSA-N. The full InChI is InChI=1S/C96H184N2O21P2/c1-8-14-20-26-32-38-41-47-53-59-65-71-88(103)114-82(68-62-56-50-44-35-29-23-17-11-4)74-86(101)97-78-96(79-100,81-113-120(7,107)108)80-112-95-92(98-87(102)75-83(69-63-57-51-45-36-30-24-18-12-5)115-89(104)72-66-60-54-48-42-39-33-27-21-15-9-2)94(93(85(77-99)117-95)119-121(109,110)111)118-91(106)76-84(70-64-58-52-46-37-31-25-19-13-6)116-90(105)73-67-61-55-49-43-40-34-28-22-16-10-3/h82-85,92-95,99-100H,8-81H2,1-7H3,(H,97,101)(H,98,102)(H,107,108)(H2,109,110,111)/t82-,83-,84-,85?,92+,93-,94?,95?,96?/m1/s1.
What are the key properties of [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid?
[2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid has a molecular weight of 1764.47 g/mol, XLogP of 24.29, 89 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-2-[[(3S,5S)-6-(hydroxymethyl)-5-phosphonooxy-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3R)-3-tetradecanoyloxytetradecanoyl]amino]propoxy]-methylphosphinic acid is sourced from PubChem (CID 89136907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).