[(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane

C199H376N4O40P2 — CID 158761200

About [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane

[(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane (PubChem CID 158761200) has the molecular formula C199H376N4O40P2 and a molecular weight of 3527.13 g/mol. Its IUPAC name is [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane.

Molecular Properties

• Compound Name: [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane
• PubChem CID: 158761200
• Molecular Formula: C199H376N4O40P2
• Molecular Weight: 3527.13 g/mol
• Exact Mass: 3524.70
• IUPAC Name: [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane
• SMILES: C.CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CC(CO)O[C@H]1OCC1O[C@H](OP(C)(=O)O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]1O.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)CC(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/C101H191N2O20P.C97H181N2O20P.CH4/c1-8-14-20-26-32-38-40-42-44-50-56-62-68-74-92(109)117-85(72-66-60-54-48-36-30-24-18-12-5)79-91(108)103-97-99(122-94(111)77-84(106)71-65-59-53-47-35-29-23-17-11-4)98(113)89(121-101(97)123-124(7,114)115)82-116-100-96(102-90(107)76-83(105)70-64-58-52-46-34-28-22-16-10-3)88(78-87(81-104)119-100)120-95(112)80-86(73-67-61-55-49-37-31-25-19-13-6)118-93(110)75-69-63-57-51-45-43-41-39-33-27-21-15-9-2;1-8-14-20-26-32-38-39-40-41-47-53-59-64-70-88(105)113-81(68-62-56-50-44-35-29-23-17-11-4)75-87(104)98-92-84(116-91(108)76-82(69-63-57-51-45-36-30-24-18-12-5)114-89(106)71-65-58-52-46-37-31-25-19-13-6)74-83(77-100)115-96(92)112-78-85-94(109)95(118-90(107)73-80(102)67-61-55-49-43-34-28-22-16-10-3)93(97(117-85)119-120(7,110)111)99-86(103)72-79(101)66-60-54-48-42-33-27-21-15-9-2;/h83-89,96-101,104-106,113H,8-82H2,1-7H3,(H,102,107)(H,103,108)(H,114,115);38-39,79-85,92-97,100-102,109H,8-37,40-78H2,1-7H3,(H,98,104)(H,99,103)(H,110,111);1H4/b;39-38-;/t83-,84-,85-,86-,87?,88?,89?,96+,97+,98-,99?,100-,101-;79-,80-,81-,82-,83?,84?,85?,92+,93+,94-,95?,96-,97-;/m11./s1
• InChIKey: IORQKAIOJAWNKG-CKEGZRGMSA-N
• XLogP: 48.00
• TPSA: 637.08 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 171
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3527.13
LogP ≤ 5	48.00
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane?

The IUPAC name of [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane (CID 158761200) is [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane.

What is the SMILES notation for [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane?

The canonical SMILES for [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane is C.CCCCCC/C=C\CCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1C(OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CC(CO)O[C@H]1OCC1O[C@H](OP(C)(=O)O)[C@@H](NC(=O)C[C@H](O)CCCCCCCCCCC)C(OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]1O.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)CC(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)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane?

The InChIKey is IORQKAIOJAWNKG-CKEGZRGMSA-N. The full InChI is InChI=1S/C101H191N2O20P.C97H181N2O20P.CH4/c1-8-14-20-26-32-38-40-42-44-50-56-62-68-74-92(109)117-85(72-66-60-54-48-36-30-24-18-12-5)79-91(108)103-97-99(122-94(111)77-84(106)71-65-59-53-47-35-29-23-17-11-4)98(113)89(121-101(97)123-124(7,114)115)82-116-100-96(102-90(107)76-83(105)70-64-58-52-46-34-28-22-16-10-3)88(78-87(81-104)119-100)120-95(112)80-86(73-67-61-55-49-37-31-25-19-13-6)118-93(110)75-69-63-57-51-45-43-41-39-33-27-21-15-9-2;1-8-14-20-26-32-38-39-40-41-47-53-59-64-70-88(105)113-81(68-62-56-50-44-35-29-23-17-11-4)75-87(104)98-92-84(116-91(108)76-82(69-63-57-51-45-36-30-24-18-12-5)114-89(106)71-65-58-52-46-37-31-25-19-13-6)74-83(77-100)115-96(92)112-78-85-94(109)95(118-90(107)73-80(102)67-61-55-49-43-34-28-22-16-10-3)93(97(117-85)119-120(7,110)111)99-86(103)72-79(101)66-60-54-48-42-33-27-21-15-9-2;/h83-89,96-101,104-106,113H,8-82H2,1-7H3,(H,102,107)(H,103,108)(H,114,115);38-39,79-85,92-97,100-102,109H,8-37,40-78H2,1-7H3,(H,98,104)(H,99,103)(H,110,111);1H4/b;39-38-;/t83-,84-,85-,86-,87?,88?,89?,96+,97+,98-,99?,100-,101-;79-,80-,81-,82-,83?,84?,85?,92+,93+,94-,95?,96-,97-;/m11./s1.

What are the key properties of [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane?

[(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane has a molecular weight of 3527.13 g/mol, XLogP of 48.00, 171 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5S)-6-[[(2R,3S)-4-[(3R)-3-dodecanoyloxytetradecanoyl]oxy-3-[[(3R)-3-[(Z)-hexadec-9-enoyl]oxytetradecanoyl]amino]-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-3-[[(3R)-3-hydroxytetradecanoyl]amino]-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;[(2R,3S,5S)-3-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-6-[[(2R,3S)-4-[(3R)-3-hexadecanoyloxytetradecanoyl]oxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]oxymethyl]-5-hydroxy-4-[(3R)-3-hydroxytetradecanoyl]oxyoxan-2-yl]oxy-methylphosphinic acid;methane is sourced from PubChem (CID 158761200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).