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

C70H135N2O17P — CID 25171255

About [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-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)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (PubChem CID 25171255) has the molecular formula C70H135N2O17P and a molecular weight of 1307.82 g/mol. Its IUPAC name is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-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)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• PubChem CID: 25171255
• Molecular Formula: C70H135N2O17P
• Molecular Weight: 1307.82 g/mol
• Exact Mass: 1306.95
• IUPAC Name: [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate
• SMILES: CCCCCCCCCCCCCCCCCCO[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/C70H135N2O17P/c1-5-9-13-17-21-25-26-27-28-29-30-31-35-39-43-47-51-84-69-63(71-60(75)52-56(74)48-44-40-36-32-22-18-14-10-6-2)66(79)65(78)59(88-69)55-85-70-64(67(80)68(58(54-73)87-70)89-90(81,82)83)72-61(76)53-57(49-45-41-37-33-23-19-15-11-7-3)86-62(77)50-46-42-38-34-24-20-16-12-8-4/h56-59,63-70,73-74,78-80H,5-55H2,1-4H3,(H,71,75)(H,72,76)(H2,81,82,83)/t56-,57-,58-,59-,63-,64-,65-,66-,67-,68-,69+,70-/m1/s1
• InChIKey: IOSASRQAQAWLGY-BANXLPLISA-N
• XLogP: 14.07
• TPSA: 289.33 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 61
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1307.82
LogP ≤ 5	14.07
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,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-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)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate (CID 25171255) is [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-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)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-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)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is CCCCCCCCCCCCCCCCCCO[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,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate?

The InChIKey is IOSASRQAQAWLGY-BANXLPLISA-N. The full InChI is InChI=1S/C70H135N2O17P/c1-5-9-13-17-21-25-26-27-28-29-30-31-35-39-43-47-51-84-69-63(71-60(75)52-56(74)48-44-40-36-32-22-18-14-10-6-2)66(79)65(78)59(88-69)55-85-70-64(67(80)68(58(54-73)87-70)89-90(81,82)83)72-61(76)53-57(49-45-41-37-33-23-19-15-11-7-3)86-62(77)50-46-42-38-34-24-20-16-12-8-4/h56-59,63-70,73-74,78-80H,5-55H2,1-4H3,(H,71,75)(H,72,76)(H2,81,82,83)/t56-,57-,58-,59-,63-,64-,65-,66-,67-,68-,69+,70-/m1/s1.

What are the key properties of [(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-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)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate has a molecular weight of 1307.82 g/mol, XLogP of 14.07, 61 rotatable bonds, 9 hydrogen bond donors, and 15 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)-3,4-dihydroxy-5-[[(3R)-3-hydroxytetradecanoyl]amino]-6-octadecoxyoxan-2-yl]methoxy]-4-hydroxy-6-(hydroxymethyl)-5-phosphonooxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] dodecanoate is sourced from PubChem (CID 25171255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).