[6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid

C102H193N3O27P2 — CID 161488520

About [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid

[6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid (PubChem CID 161488520) has the molecular formula C102H193N3O27P2 and a molecular weight of 1955.61 g/mol. Its IUPAC name is [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
• PubChem CID: 161488520
• Molecular Formula: C102H193N3O27P2
• Molecular Weight: 1955.61 g/mol
• Exact Mass: 1954.33
• IUPAC Name: [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
• SMILES: CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)NC1C(OCC2OC(OP(C)(=O)O)C(NC(=O)C[C@@H](O)CCCCCCCCCCC)C(OC(=O)C[C@@H](O)CCCCCCCCCCC)C2O)OC(CO)C(OP(=O)(O)O[C@H]2OC[C@H](N)[C@H](O)C2O)C1OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C102H193N3O27P2/c1-8-14-20-26-32-38-40-46-52-58-64-70-88(111)124-81(68-62-56-50-44-36-30-24-18-12-5)74-87(110)105-93-99(129-91(114)75-82(69-63-57-51-45-37-31-25-19-13-6)125-89(112)71-65-59-53-47-41-39-33-27-21-15-9-2)97(130-134(120,121)132-102-96(117)94(115)83(103)77-122-102)84(76-106)126-100(93)123-78-85-95(116)98(128-90(113)73-80(108)67-61-55-49-43-35-29-23-17-11-4)92(101(127-85)131-133(7,118)119)104-86(109)72-79(107)66-60-54-48-42-34-28-22-16-10-3/h79-85,92-102,106-108,115-117H,8-78,103H2,1-7H3,(H,104,109)(H,105,110)(H,118,119)(H,120,121)/t79-,80-,81-,82-,83-,84?,85?,92?,93?,94-,95?,96?,97?,98?,99?,100?,101?,102+/m0/s1
• InChIKey: QVUORTKNDIRZPS-VLMMKIBLSA-N
• XLogP: 20.53
• TPSA: 450.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 88
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1955.61
LogP ≤ 5	20.53
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

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'}

Frequently Asked Questions

What is the IUPAC name of [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The IUPAC name of [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid (CID 161488520) is [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid.

What is the SMILES notation for [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The canonical SMILES for [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid is CCCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCCC)CC(=O)NC1C(OCC2OC(OP(C)(=O)O)C(NC(=O)C[C@@H](O)CCCCCCCCCCC)C(OC(=O)C[C@@H](O)CCCCCCCCCCC)C2O)OC(CO)C(OP(=O)(O)O[C@H]2OC[C@H](N)[C@H](O)C2O)C1OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The InChIKey is QVUORTKNDIRZPS-VLMMKIBLSA-N. The full InChI is InChI=1S/C102H193N3O27P2/c1-8-14-20-26-32-38-40-46-52-58-64-70-88(111)124-81(68-62-56-50-44-36-30-24-18-12-5)74-87(110)105-93-99(129-91(114)75-82(69-63-57-51-45-37-31-25-19-13-6)125-89(112)71-65-59-53-47-41-39-33-27-21-15-9-2)97(130-134(120,121)132-102-96(117)94(115)83(103)77-122-102)84(76-106)126-100(93)123-78-85-95(116)98(128-90(113)73-80(108)67-61-55-49-43-35-29-23-17-11-4)92(101(127-85)131-133(7,118)119)104-86(109)72-79(107)66-60-54-48-42-34-28-22-16-10-3/h79-85,92-102,106-108,115-117H,8-78,103H2,1-7H3,(H,104,109)(H,105,110)(H,118,119)(H,120,121)/t79-,80-,81-,82-,83-,84?,85?,92?,93?,94-,95?,96?,97?,98?,99?,100?,101?,102+/m0/s1.

What are the key properties of [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

[6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid has a molecular weight of 1955.61 g/mol, XLogP of 20.53, 88 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-[[(2R,4S,5S)-5-amino-3,4-dihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-6-(hydroxymethyl)-3-[[(3S)-3-tetradecanoyloxytetradecanoyl]amino]-4-[(3S)-3-tetradecanoyloxytetradecanoyl]oxyoxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3S)-3-hydroxytetradecanoyl]amino]-4-[(3S)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 161488520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).