[(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate

C62H118NO15P — CID 10418767

About [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate

[(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate (PubChem CID 10418767) has the molecular formula C62H118NO15P and a molecular weight of 1148.59 g/mol. Its IUPAC name is [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate.

Molecular Properties

• Compound Name: [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate
• PubChem CID: 10418767
• Molecular Formula: C62H118NO15P
• Molecular Weight: 1148.59 g/mol
• Exact Mass: 1147.82
• IUPAC Name: [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)OC(O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C[C@@H](O)CCCCCCCCCCC
• InChI: InChI=1S/C62H118NO15P/c1-5-9-13-17-21-25-26-30-34-38-42-46-56(67)74-53(45-41-37-33-29-24-20-16-12-8-4)49-58(69)77-61-59(62(70)76-54(50-64)60(61)78-79(71,72)73)63-55(66)48-52(44-40-36-32-28-23-19-15-11-7-3)75-57(68)47-51(65)43-39-35-31-27-22-18-14-10-6-2/h51-54,59-62,64-65,70H,5-50H2,1-4H3,(H,63,66)(H2,71,72,73)/t51-,52+,53+,54+,59+,60+,61+,62?/m0/s1
• InChIKey: RFITZFWXSQGGRN-KBZSXJSBSA-N
• XLogP: 14.39
• TPSA: 244.68 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 55
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1148.59
LogP ≤ 5	14.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate?

The IUPAC name of [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate (CID 10418767) is [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate.

What is the SMILES notation for [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate?

The canonical SMILES for [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](CO)OC(O)[C@@H]1NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)C[C@@H](O)CCCCCCCCCCC.

What is the InChIKey of [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate?

The InChIKey is RFITZFWXSQGGRN-KBZSXJSBSA-N. The full InChI is InChI=1S/C62H118NO15P/c1-5-9-13-17-21-25-26-30-34-38-42-46-56(67)74-53(45-41-37-33-29-24-20-16-12-8-4)49-58(69)77-61-59(62(70)76-54(50-64)60(61)78-79(71,72)73)63-55(66)48-52(44-40-36-32-28-23-19-15-11-7-3)75-57(68)47-51(65)43-39-35-31-27-22-18-14-10-6-2/h51-54,59-62,64-65,70H,5-50H2,1-4H3,(H,63,66)(H2,71,72,73)/t51-,52+,53+,54+,59+,60+,61+,62?/m0/s1.

What are the key properties of [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate?

[(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate has a molecular weight of 1148.59 g/mol, XLogP of 14.39, 55 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[(3R,4R,5S,6R)-2-hydroxy-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] (3S)-3-hydroxytetradecanoate is sourced from PubChem (CID 10418767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).