[(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate

C68H130N2O23P2 — CID 174094934

About [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate

[(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate (PubChem CID 174094934) has the molecular formula C68H130N2O23P2 and a molecular weight of 1405.73 g/mol. Its IUPAC name is [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate.

Molecular Properties

• Compound Name: [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate
• PubChem CID: 174094934
• Molecular Formula: C68H130N2O23P2
• Molecular Weight: 1405.73 g/mol
• Exact Mass: 1404.85
• IUPAC Name: [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate
• SMILES: CCCCCCCCCCCC(O)CC(=O)N[C@@H]1C(OP(=O)(O)O)OC(CO[C@@H]2OC(CO)C(OP(=O)(O)O)C(OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)C1OC(=O)CC(O)CCCCCCCCCCC
• InChI: InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51?,52?,53?,54?,55?,56?,61-,62-,63+,64?,65?,66?,67+,68?/m0/s1
• InChIKey: KVJWZTLXIROHIL-FSXNPVAZSA-N
• XLogP: 10.87
• TPSA: 393.39 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 60
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1405.73
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

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 [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate?

The IUPAC name of [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate (CID 174094934) is [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate.

What is the SMILES notation for [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate?

The canonical SMILES for [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate is CCCCCCCCCCCC(O)CC(=O)N[C@@H]1C(OP(=O)(O)O)OC(CO[C@@H]2OC(CO)C(OP(=O)(O)O)C(OC(=O)CC(O)CCCCCCCCCCC)[C@@H]2NC(=O)CC(O)CCCCCCCCCCC)[C@@H](O)C1OC(=O)CC(O)CCCCCCCCCCC.

What is the InChIKey of [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate?

The InChIKey is KVJWZTLXIROHIL-FSXNPVAZSA-N. The full InChI is InChI=1S/C68H130N2O23P2/c1-5-9-13-17-21-25-29-33-37-41-51(72)45-57(76)69-61-65(90-59(78)47-53(74)43-39-35-31-27-23-19-15-11-7-3)63(80)56(89-68(61)93-95(84,85)86)50-87-67-62(70-58(77)46-52(73)42-38-34-30-26-22-18-14-10-6-2)66(64(55(49-71)88-67)92-94(81,82)83)91-60(79)48-54(75)44-40-36-32-28-24-20-16-12-8-4/h51-56,61-68,71-75,80H,5-50H2,1-4H3,(H,69,76)(H,70,77)(H2,81,82,83)(H2,84,85,86)/t51?,52?,53?,54?,55?,56?,61-,62-,63+,64?,65?,66?,67+,68?/m0/s1.

What are the key properties of [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate?

[(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate has a molecular weight of 1405.73 g/mol, XLogP of 10.87, 60 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S)-3-hydroxy-2-[[(2R,3S)-6-(hydroxymethyl)-3-(3-hydroxytetradecanoylamino)-4-(3-hydroxytetradecanoyloxy)-5-phosphonooxyoxan-2-yl]oxymethyl]-5-(3-hydroxytetradecanoylamino)-6-phosphonooxyoxan-4-yl] 3-hydroxytetradecanoate is sourced from PubChem (CID 174094934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).