2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate

C68H133NO19P2 — CID 11708005

About 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate

2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate (PubChem CID 11708005) has the molecular formula C68H133NO19P2 and a molecular weight of 1330.75 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate
• PubChem CID: 11708005
• Molecular Formula: C68H133NO19P2
• Molecular Weight: 1330.75 g/mol
• Exact Mass: 1329.89
• IUPAC Name: 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate
• SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OCCOP(=O)(O)O)[C@H](OCCCCCCCCCCCC)[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/C68H133NO19P2/c1-7-11-15-19-22-25-28-29-30-31-32-33-36-40-44-48-60(70)69-61-64(82-52-49-57(79-6)47-43-39-18-14-10-4)63(88-90(75,76)77)59(55-78-5)87-67(61)84-56-58-62(71)65(80-50-45-41-37-34-26-23-20-16-12-8-2)66(68(86-58)83-53-54-85-89(72,73)74)81-51-46-42-38-35-27-24-21-17-13-9-3/h29-30,57-59,61-68,71H,7-28,31-56H2,1-6H3,(H,69,70)(H2,72,73,74)(H2,75,76,77)/b30-29+/t57-,58-,59-,61-,62-,63-,64-,65+,66-,67-,68-/m1/s1
• InChIKey: IDFGUALLAGLNNK-BOIUYREBSA-N
• XLogP: 15.35
• TPSA: 265.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 63
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1330.75
LogP ≤ 5	15.35
H-Bond Donors ≤ 5	6
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 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate?

The IUPAC name of 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate (CID 11708005) is 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate.

What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate?

The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate is CCCCCCCC/C=C/CCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@@H](OCCOP(=O)(O)O)[C@H](OCCCCCCCCCCCC)[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 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate?

The InChIKey is IDFGUALLAGLNNK-BOIUYREBSA-N. The full InChI is InChI=1S/C68H133NO19P2/c1-7-11-15-19-22-25-28-29-30-31-32-33-36-40-44-48-60(70)69-61-64(82-52-49-57(79-6)47-43-39-18-14-10-4)63(88-90(75,76)77)59(55-78-5)87-67(61)84-56-58-62(71)65(80-50-45-41-37-34-26-23-20-16-12-8-2)66(68(86-58)83-53-54-85-89(72,73)74)81-51-46-42-38-35-27-24-21-17-13-9-3/h29-30,57-59,61-68,71H,7-28,31-56H2,1-6H3,(H,69,70)(H2,72,73,74)(H2,75,76,77)/b30-29+/t57-,58-,59-,61-,62-,63-,64-,65+,66-,67-,68-/m1/s1.

What are the key properties of 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate?

2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate has a molecular weight of 1330.75 g/mol, XLogP of 15.35, 63 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-[[(E)-octadec-9-enoyl]amino]-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl dihydrogen phosphate is sourced from PubChem (CID 11708005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).