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

C101H192N2O24P2 — CID 159162735

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

[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid (PubChem CID 159162735) has the molecular formula C101H192N2O24P2 and a molecular weight of 1880.59 g/mol. Its IUPAC name is [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid.

Molecular Properties

• Compound Name: [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
• PubChem CID: 159162735
• Molecular Formula: C101H192N2O24P2
• Molecular Weight: 1880.59 g/mol
• Exact Mass: 1879.33
• IUPAC Name: [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)C(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP(C)(=O)O
• InChI: InChI=1S/C101H192N2O24P2/c1-8-14-20-26-32-38-40-42-44-50-56-62-68-74-90(109)120-84(72-66-60-54-48-36-30-24-18-12-5)78-89(108)103-94-98(124-92(111)77-83(106)71-65-59-53-47-35-29-23-17-11-4)96(113)87(123-101(94)127-128(7,114)115)81-119-100-95(102-88(107)76-82(105)70-64-58-52-46-34-28-22-16-10-3)99(97(86(80-104)122-100)126-129(116,117)118)125-93(112)79-85(73-67-61-55-49-37-31-25-19-13-6)121-91(110)75-69-63-57-51-45-43-41-39-33-27-21-15-9-2/h82-87,94-101,104-106,113H,8-81H2,1-7H3,(H,102,107)(H,103,108)(H,114,115)(H2,116,117,118)/t82-,83-,84-,85-,86?,87?,94+,95+,96-,97-,98?,99?,100-,101-/m1/s1
• InChIKey: UTVHNWFXDMGWJO-JSIIZEMMSA-N
• XLogP: 23.66
• TPSA: 385.30 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 21
• Rotatable Bonds: 90
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1880.59
LogP ≤ 5	23.66
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	21

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 [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid?

The IUPAC name of [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid (CID 159162735) is [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid.

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

The canonical SMILES for [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid is CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H](O)C(CO[C@@H]2OC(CO)[C@@H](OP(=O)(O)O)C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)O[C@@H]1OP(C)(=O)O.

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

The InChIKey is UTVHNWFXDMGWJO-JSIIZEMMSA-N. The full InChI is InChI=1S/C101H192N2O24P2/c1-8-14-20-26-32-38-40-42-44-50-56-62-68-74-90(109)120-84(72-66-60-54-48-36-30-24-18-12-5)78-89(108)103-94-98(124-92(111)77-83(106)71-65-59-53-47-35-29-23-17-11-4)96(113)87(123-101(94)127-128(7,114)115)81-119-100-95(102-88(107)76-82(105)70-64-58-52-46-34-28-22-16-10-3)99(97(86(80-104)122-100)126-129(116,117)118)125-93(112)79-85(73-67-61-55-49-37-31-25-19-13-6)121-91(110)75-69-63-57-51-45-43-41-39-33-27-21-15-9-2/h82-87,94-101,104-106,113H,8-81H2,1-7H3,(H,102,107)(H,103,108)(H,114,115)(H2,116,117,118)/t82-,83-,84-,85-,86?,87?,94+,95+,96-,97-,98?,99?,100-,101-/m1/s1.

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

[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid has a molecular weight of 1880.59 g/mol, XLogP of 23.66, 90 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S,5S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 159162735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).