[(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate

C111H165N2O20P — CID 10986129

About [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate

[(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate (PubChem CID 10986129) has the molecular formula C111H165N2O20P and a molecular weight of 1878.51 g/mol. Its IUPAC name is [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate.

Molecular Properties

• Compound Name: [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate
• PubChem CID: 10986129
• Molecular Formula: C111H165N2O20P
• Molecular Weight: 1878.51 g/mol
• Exact Mass: 1877.17
• IUPAC Name: [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate
• SMILES: CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](NC(=O)C[C@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H]2O)O[C@H](COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@H](CCCCCCCCCCC)OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C111H165N2O20P/c1-5-9-13-17-21-25-29-33-52-70-94(122-79-88-60-44-38-45-61-88)74-100(114)112-104-108(131-102(116)76-96(124-81-90-64-48-40-49-65-90)72-54-35-31-27-23-19-15-11-7-3)106(118)98(129-110(104)119)86-126-111-105(113-101(115)75-95(123-80-89-62-46-39-47-63-89)71-53-34-30-26-22-18-14-10-6-2)109(132-103(117)77-97(125-82-91-66-50-41-51-67-91)73-55-36-32-28-24-20-16-12-8-4)107(99(130-111)85-121-78-87-58-42-37-43-59-87)133-134(120)127-83-92-68-56-57-69-93(92)84-128-134/h37-51,56-69,94-99,104-111,118-119H,5-36,52-55,70-86H2,1-4H3,(H,112,114)(H,113,115)/t94-,95-,96-,97-,98+,99+,104+,105+,106+,107+,108+,109+,110?,111+/m0/s1
• InChIKey: PLSWREXWGBABLP-VYZLKKGFSA-N
• XLogP: 24.64
• TPSA: 269.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 73
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.51
LogP ≤ 5	24.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate?

The IUPAC name of [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate (CID 10986129) is [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate.

What is the SMILES notation for [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate?

The canonical SMILES for [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate is CCCCCCCCCCC[C@@H](CC(=O)N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](NC(=O)C[C@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OCc3ccccc3)[C@@H]2O)O[C@H](COCc2ccccc2)[C@@H](OP2(=O)OCc3ccccc3CO2)[C@@H]1OC(=O)C[C@H](CCCCCCCCCCC)OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate?

The InChIKey is PLSWREXWGBABLP-VYZLKKGFSA-N. The full InChI is InChI=1S/C111H165N2O20P/c1-5-9-13-17-21-25-29-33-52-70-94(122-79-88-60-44-38-45-61-88)74-100(114)112-104-108(131-102(116)76-96(124-81-90-64-48-40-49-65-90)72-54-35-31-27-23-19-15-11-7-3)106(118)98(129-110(104)119)86-126-111-105(113-101(115)75-95(123-80-89-62-46-39-47-63-89)71-53-34-30-26-22-18-14-10-6-2)109(132-103(117)77-97(125-82-91-66-50-41-51-67-91)73-55-36-32-28-24-20-16-12-8-4)107(99(130-111)85-121-78-87-58-42-37-43-59-87)133-134(120)127-83-92-68-56-57-69-93(92)84-128-134/h37-51,56-69,94-99,104-111,118-119H,5-36,52-55,70-86H2,1-4H3,(H,112,114)(H,113,115)/t94-,95-,96-,97-,98+,99+,104+,105+,106+,107+,108+,109+,110?,111+/m0/s1.

What are the key properties of [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate?

[(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate has a molecular weight of 1878.51 g/mol, XLogP of 24.64, 73 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S,6R)-2,5-dihydroxy-6-[[(2R,3R,4R,5S,6R)-5-[(3-oxo-1,5-dihydro-2,4,3λ5-benzodioxaphosphepin-3-yl)oxy]-6-(phenylmethoxymethyl)-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]-4-[(3S)-3-phenylmethoxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-3-[[(3S)-3-phenylmethoxytetradecanoyl]amino]oxan-4-yl] (3S)-3-phenylmethoxytetradecanoate is sourced from PubChem (CID 10986129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).