[(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

C95H181N2O19P — CID 88873455

IUPAC[(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
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCC(CO)(CO)COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C95H181N2O19P/c1-7-13-19-25-31-37-40-46-52-58-64-70-87(103)111-81(67-61-55-49-43-34-28-22-16-10-4)73-85(101)96-77-95(78-99,79-100)80-110-94-91(97-86(102)74-82(68-62-56-50-44-35-29-23-17-11-5)112-88(104)71-65-59-53-47-41-38-32-26-20-14-8-2)93(92(84(76-98)114-94)116-117(107,108)109)115-90(106)75-83(69-63-57-51-45-36-30-24-18-12-6)113-89(105)72-66-60-54-48-42-39-33-27-21-15-9-3/h81-84,91-94,98-100H,7-80H2,1-6H3,(H,96,101)(H,97,102)(H2,107,108,109)/t81-,82-,83-,84?,91+,92-,93-,94?/m1/s1
InChIKeyOTYFERPCPOSTMT-WTDQERACSA-N
MW1686.46 g/mol
LogP23.45
Rot. Bonds87

About [(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

[(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 (PubChem CID 88873455) has the molecular formula C95H181N2O19P and a molecular weight of 1686.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID88873455
Molecular FormulaC95H181N2O19P
Molecular Weight1686.46 g/mol
Exact Mass1685.30
IUPAC Name[(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
SMILESCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCC(CO)(CO)COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C95H181N2O19P/c1-7-13-19-25-31-37-40-46-52-58-64-70-87(103)111-81(67-61-55-49-43-34-28-22-16-10-4)73-85(101)96-77-95(78-99,79-100)80-110-94-91(97-86(102)74-82(68-62-56-50-44-35-29-23-17-11-5)112-88(104)71-65-59-53-47-41-38-32-26-20-14-8-2)93(92(84(76-98)114-94)116-117(107,108)109)115-90(106)75-83(69-63-57-51-45-36-30-24-18-12-6)113-89(105)72-66-60-54-48-42-39-33-27-21-15-9-3/h81-84,91-94,98-100H,7-80H2,1-6H3,(H,96,101)(H,97,102)(H2,107,108,109)/t81-,82-,83-,84?,91+,92-,93-,94?/m1/s1
InChIKeyOTYFERPCPOSTMT-WTDQERACSA-N
XLogP23.45
TPSA309.31 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds87
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.46
LogP ≤ 523.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

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'}

Analyze [(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 with MolForge

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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
[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
[(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,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-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-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 [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)NCC(CO)(CO)COC1OC(CO)[C@@H](OP(=O)(O)O)[C@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(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?
The InChIKey is OTYFERPCPOSTMT-WTDQERACSA-N. The full InChI is InChI=1S/C95H181N2O19P/c1-7-13-19-25-31-37-40-46-52-58-64-70-87(103)111-81(67-61-55-49-43-34-28-22-16-10-4)73-85(101)96-77-95(78-99,79-100)80-110-94-91(97-86(102)74-82(68-62-56-50-44-35-29-23-17-11-5)112-88(104)71-65-59-53-47-41-38-32-26-20-14-8-2)93(92(84(76-98)114-94)116-117(107,108)109)115-90(106)75-83(69-63-57-51-45-36-30-24-18-12-6)113-89(105)72-66-60-54-48-42-39-33-27-21-15-9-3/h81-84,91-94,98-100H,7-80H2,1-6H3,(H,96,101)(H,97,102)(H2,107,108,109)/t81-,82-,83-,84?,91+,92-,93-,94?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 1686.46 g/mol, XLogP of 23.45, 87 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 88873455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).