[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

C68H132N3O17P — CID 25170232

About [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate

[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 25170232) has the molecular formula C68H132N3O17P and a molecular weight of 1294.78 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• PubChem CID: 25170232
• Molecular Formula: C68H132N3O17P
• Molecular Weight: 1294.78 g/mol
• Exact Mass: 1293.93
• IUPAC Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCCCCCCCCCCCCCCCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O
• InChI: InChI=1S/C68H132N3O17P/c1-4-7-10-13-16-25-30-35-40-45-54(73)50-58(74)70-61-64(78)63(77)57(87-67(61)83-49-44-39-34-29-24-22-20-19-21-23-28-33-38-43-48-69)53-84-68-62(65(79)66(56(52-72)86-68)88-89(80,81)82)71-59(75)51-55(46-41-36-31-26-17-14-11-8-5-2)85-60(76)47-42-37-32-27-18-15-12-9-6-3/h54-57,61-68,72-73,77-79H,4-53,69H2,1-3H3,(H,70,74)(H,71,75)(H2,80,81,82)/t54-,55-,56-,57-,61-,62-,63-,64-,65-,66-,67+,68-/m1/s1
• InChIKey: ZCFQOGVRUDXCAG-BEKVSQKBSA-N
• XLogP: 12.23
• TPSA: 315.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 60
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1294.78
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (CID 25170232) is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

What is the SMILES notation for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The canonical SMILES for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OCCCCCCCCCCCCCCCCN)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]2O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1O.

What is the InChIKey of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The InChIKey is ZCFQOGVRUDXCAG-BEKVSQKBSA-N. The full InChI is InChI=1S/C68H132N3O17P/c1-4-7-10-13-16-25-30-35-40-45-54(73)50-58(74)70-61-64(78)63(77)57(87-67(61)83-49-44-39-34-29-24-22-20-19-21-23-28-33-38-43-48-69)53-84-68-62(65(79)66(56(52-72)86-68)88-89(80,81)82)71-59(75)51-55(46-41-36-31-26-17-14-11-8-5-2)85-60(76)47-42-37-32-27-18-15-12-9-6-3/h54-57,61-68,72-73,77-79H,4-53,69H2,1-3H3,(H,70,74)(H,71,75)(H2,80,81,82)/t54-,55-,56-,57-,61-,62-,63-,64-,65-,66-,67+,68-/m1/s1.

What are the key properties of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 1294.78 g/mol, XLogP of 12.23, 60 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-(16-aminohexadecoxy)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 25170232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).