[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate

C68H131O17P — CID 91114783

About [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate

[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate (PubChem CID 91114783) has the molecular formula C68H131O17P and a molecular weight of 1251.75 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate
• PubChem CID: 91114783
• Molecular Formula: C68H131O17P
• Molecular Weight: 1251.75 g/mol
• Exact Mass: 1250.91
• IUPAC Name: [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate
• SMILES: CCCCCCC=CCCCCCCCCCC(=O)O[C@H]1[C@H](OC[C@H]2OC(O)[C@H](OCC[C@H](O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[C@@H]2O)O[C@H](COC)[C@@H](OP(=O)(O)O)[C@@H]1OCC[C@@H](CCCCCCC)OC
• InChI: InChI=1S/C68H131O17P/c1-7-11-15-19-22-25-27-28-29-30-31-33-36-40-44-48-60(70)84-66-64(79-53-50-57(77-6)47-43-38-18-14-10-4)62(85-86(73,74)75)59(54-76-5)83-68(66)81-55-58-61(71)63(78-51-45-41-37-34-26-23-20-16-12-8-2)65(67(72)82-58)80-52-49-56(69)46-42-39-35-32-24-21-17-13-9-3/h25,27,56-59,61-69,71-72H,7-24,26,28-55H2,1-6H3,(H2,73,74,75)/t56-,57-,58-,59-,61-,62-,63+,64+,65-,66-,67?,68-/m1/s1
• InChIKey: AYNAEJUMTIVGLU-NHRYVDSVSA-N
• XLogP: 15.39
• TPSA: 227.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 60
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.75
LogP ≤ 5	15.39
H-Bond Donors ≤ 5	5
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 [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate (CID 91114783) is [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate.

What is the SMILES notation for [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate?

The canonical SMILES for [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate is CCCCCCC=CCCCCCCCCCC(=O)O[C@H]1[C@H](OC[C@H]2OC(O)[C@H](OCC[C@H](O)CCCCCCCCCCC)[C@@H](OCCCCCCCCCCCC)[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 [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate?

The InChIKey is AYNAEJUMTIVGLU-NHRYVDSVSA-N. The full InChI is InChI=1S/C68H131O17P/c1-7-11-15-19-22-25-27-28-29-30-31-33-36-40-44-48-60(70)84-66-64(79-53-50-57(77-6)47-43-38-18-14-10-4)62(85-86(73,74)75)59(54-76-5)83-68(66)81-55-58-61(71)63(78-51-45-41-37-34-26-23-20-16-12-8-2)65(67(72)82-58)80-52-49-56(69)46-42-39-35-32-24-21-17-13-9-3/h25,27,56-59,61-69,71-72H,7-24,26,28-55H2,1-6H3,(H2,73,74,75)/t56-,57-,58-,59-,61-,62-,63+,64+,65-,66-,67?,68-/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate?

[(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate has a molecular weight of 1251.75 g/mol, XLogP of 15.39, 60 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-2-[[(2R,3R,4S,5R)-4-dodecoxy-3,6-dihydroxy-5-[(3R)-3-hydroxytetradecoxy]oxan-2-yl]methoxy]-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-5-phosphonooxyoxan-3-yl] octadec-11-enoate is sourced from PubChem (CID 91114783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).