[(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate

C66H129NO19P2 — CID 10486596

About [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate

[(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate (PubChem CID 10486596) has the molecular formula C66H129NO19P2 and a molecular weight of 1302.69 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate
• PubChem CID: 10486596
• Molecular Formula: C66H129NO19P2
• Molecular Weight: 1302.69 g/mol
• Exact Mass: 1301.86
• IUPAC Name: [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](OCC[C@H](O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
• InChI: InChI=1S/C66H129NO19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-58(69)67-59-62(80-51-48-55(78-6)45-41-36-18-14-10-4)61(85-87(71,72)73)57(52-77-5)84-65(59)82-53-56-60(70)63(79-49-43-39-35-24-21-17-13-9-3)64(66(83-56)86-88(74,75)76)81-50-47-54(68)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-57,59-66,68,70H,7-24,27-53H2,1-6H3,(H,67,69)(H2,71,72,73)(H2,74,75,76)/b26-25-/t54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66+/m1/s1
• InChIKey: QFGGOMBGIRYPDB-GVOVXBQJSA-N
• XLogP: 14.30
• TPSA: 276.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 60
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1302.69
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate (CID 10486596) is [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate is CCCCCC/C=C\CCCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OP(=O)(O)O)[C@H](OCC[C@H](O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate?

The InChIKey is QFGGOMBGIRYPDB-GVOVXBQJSA-N. The full InChI is InChI=1S/C66H129NO19P2/c1-7-11-15-19-22-25-26-27-28-29-30-32-34-38-42-46-58(69)67-59-62(80-51-48-55(78-6)45-41-36-18-14-10-4)61(85-87(71,72)73)57(52-77-5)84-65(59)82-53-56-60(70)63(79-49-43-39-35-24-21-17-13-9-3)64(66(83-56)86-88(74,75)76)81-50-47-54(68)44-40-37-33-31-23-20-16-12-8-2/h25-26,54-57,59-66,68,70H,7-24,27-53H2,1-6H3,(H,67,69)(H2,71,72,73)(H2,74,75,76)/b26-25-/t54-,55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66+/m1/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate?

[(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate has a molecular weight of 1302.69 g/mol, XLogP of 14.30, 60 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4-decoxy-5-hydroxy-3-[(3R)-3-hydroxytetradecoxy]-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(Z)-octadec-11-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 10486596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).