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

C66H127NO18P2 — CID 11658228

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

[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate (PubChem CID 11658228) has the molecular formula C66H127NO18P2 and a molecular weight of 1284.68 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate
• PubChem CID: 11658228
• Molecular Formula: C66H127NO18P2
• Molecular Weight: 1284.68 g/mol
• Exact Mass: 1283.85
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate
• SMILES: CCCCCCCCC#CCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=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/C66H127NO18P2/c1-7-11-15-19-22-25-28-29-30-31-32-33-36-40-44-48-58(68)67-59-62(80-52-49-55(77-6)47-43-39-18-14-10-4)61(84-86(70,71)72)57(53-76-5)83-65(59)81-54-56-60(69)63(78-50-45-41-37-34-26-23-20-16-12-8-2)64(66(82-56)85-87(73,74)75)79-51-46-42-38-35-27-24-21-17-13-9-3/h55-57,59-66,69H,7-28,31-54H2,1-6H3,(H,67,68)(H2,70,71,72)(H2,73,74,75)/t55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-/m1/s1
• InChIKey: RRSIOUZOYAWLJY-NIJPVXCCSA-N
• XLogP: 14.78
• TPSA: 256.69 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 58
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1284.68
LogP ≤ 5	14.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate (CID 11658228) is [(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate is CCCCCCCCC#CCCCCCCCC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=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 [(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate?

The InChIKey is RRSIOUZOYAWLJY-NIJPVXCCSA-N. The full InChI is InChI=1S/C66H127NO18P2/c1-7-11-15-19-22-25-28-29-30-31-32-33-36-40-44-48-58(68)67-59-62(80-52-49-55(77-6)47-43-39-18-14-10-4)61(84-86(70,71)72)57(53-76-5)83-65(59)81-54-56-60(69)63(78-50-45-41-37-34-26-23-20-16-12-8-2)64(66(82-56)85-87(73,74)75)79-51-46-42-38-35-27-24-21-17-13-9-3/h55-57,59-66,69H,7-28,31-54H2,1-6H3,(H,67,68)(H2,70,71,72)(H2,73,74,75)/t55-,56-,57-,59-,60-,61-,62-,63+,64-,65-,66-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate has a molecular weight of 1284.68 g/mol, XLogP of 14.78, 58 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4-didodecoxy-5-hydroxy-6-[[(2R,3R,4R,5S,6R)-4-[(3R)-3-methoxydecoxy]-6-(methoxymethyl)-3-(octadec-9-ynoylamino)-5-phosphonooxyoxan-2-yl]oxymethyl]oxan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 11658228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).