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

C66H127N2O17P — CID 87436624

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

[(3R)-1-[[(2R,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 87436624) has the molecular formula C66H127N2O17P and a molecular weight of 1251.71 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[[(2R,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• PubChem CID: 87436624
• Molecular Formula: C66H127N2O17P
• Molecular Weight: 1251.71 g/mol
• Exact Mass: 1250.89
• IUPAC Name: [(3R)-1-[[(2R,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCCCCO[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O)[C@H](O)[C@@H]1NC(=O)C[C@H](O)CCCCCCCCCCC
• InChI: InChI=1S/C66H127N2O17P/c1-5-9-13-17-21-25-26-27-31-35-39-43-47-80-65-59(67-56(71)48-52(70)44-40-36-32-28-22-18-14-10-6-2)62(75)61(74)55(84-65)51-81-66-60(63(76)64(54(50-69)83-66)85-86(77,78)79)68-57(72)49-53(45-41-37-33-29-23-19-15-11-7-3)82-58(73)46-42-38-34-30-24-20-16-12-8-4/h52-55,59-66,69-70,74-76H,5-51H2,1-4H3,(H,67,71)(H,68,72)(H2,77,78,79)/t52-,53-,54-,55-,59+,60+,61-,62-,63-,64-,65+,66-/m1/s1
• InChIKey: LGFAOGYPMJCXNC-DKUZIGOUSA-N
• XLogP: 12.51
• TPSA: 289.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 57
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1251.71
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	9
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 [(3R)-1-[[(2R,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The IUPAC name of [(3R)-1-[[(2R,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (CID 87436624) is [(3R)-1-[[(2R,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-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,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

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

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

The InChIKey is LGFAOGYPMJCXNC-DKUZIGOUSA-N. The full InChI is InChI=1S/C66H127N2O17P/c1-5-9-13-17-21-25-26-27-31-35-39-43-47-80-65-59(67-56(71)48-52(70)44-40-36-32-28-22-18-14-10-6-2)62(75)61(74)55(84-65)51-81-66-60(63(76)64(54(50-69)83-66)85-86(77,78)79)68-57(72)49-53(45-41-37-33-29-23-19-15-11-7-3)82-58(73)46-42-38-34-30-24-20-16-12-8-4/h52-55,59-66,69-70,74-76H,5-51H2,1-4H3,(H,67,71)(H,68,72)(H2,77,78,79)/t52-,53-,54-,55-,59+,60+,61-,62-,63-,64-,65+,66-/m1/s1.

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

[(3R)-1-[[(2R,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 1251.71 g/mol, XLogP of 12.51, 57 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[(2R,3S,4R,5S,6R)-2-[[(2R,3S,4R,5S,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-tetradecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 87436624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).