[1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate

C64H123N2O17P — CID 25253919

About [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate

[1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate (PubChem CID 25253919) has the molecular formula C64H123N2O17P and a molecular weight of 1223.66 g/mol. Its IUPAC name is [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate.

Molecular Properties

• Compound Name: [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate
• PubChem CID: 25253919
• Molecular Formula: C64H123N2O17P
• Molecular Weight: 1223.66 g/mol
• Exact Mass: 1222.86
• IUPAC Name: [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC(C)C)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C64H123N2O17P/c1-6-7-8-9-10-11-12-13-14-23-28-33-38-43-56(71)80-51(42-37-32-27-22-18-16-20-25-30-35-40-49(4)5)45-55(70)66-57-61(74)59(72)52(46-67)81-63(57)79-47-53-60(73)62(75)58(64(82-53)83-84(76,77)78)65-54(69)44-50(68)41-36-31-26-21-17-15-19-24-29-34-39-48(2)3/h48-53,57-64,67-68,72-75H,6-47H2,1-5H3,(H,65,69)(H,66,70)(H2,76,77,78)/t50?,51?,52-,53-,57-,58-,59-,60-,61-,62-,63-,64+/m1/s1
• InChIKey: WMKHGVUKPOBEJF-PPDSQOFGSA-N
• XLogP: 11.18
• TPSA: 300.33 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 53
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.66
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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 [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate?

The IUPAC name of [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate (CID 25253919) is [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate.

What is the SMILES notation for [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate?

The canonical SMILES for [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC(C)C)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](NC(=O)CC(O)CCCCCCCCCCCCC(C)C)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate?

The InChIKey is WMKHGVUKPOBEJF-PPDSQOFGSA-N. The full InChI is InChI=1S/C64H123N2O17P/c1-6-7-8-9-10-11-12-13-14-23-28-33-38-43-56(71)80-51(42-37-32-27-22-18-16-20-25-30-35-40-49(4)5)45-55(70)66-57-61(74)59(72)52(46-67)81-63(57)79-47-53-60(73)62(75)58(64(82-53)83-84(76,77)78)65-54(69)44-50(68)41-36-31-26-21-17-15-19-24-29-34-39-48(2)3/h48-53,57-64,67-68,72-75H,6-47H2,1-5H3,(H,65,69)(H,66,70)(H2,76,77,78)/t50?,51?,52-,53-,57-,58-,59-,60-,61-,62-,63-,64+/m1/s1.

What are the key properties of [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate?

[1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate has a molecular weight of 1223.66 g/mol, XLogP of 11.18, 53 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[(3-hydroxy-16-methylheptadecanoyl)amino]-6-phosphonooxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]-16-methyl-1-oxoheptadecan-3-yl] hexadecanoate is sourced from PubChem (CID 25253919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).