2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate

C56H107N3O26P2 — CID 160984550

About 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate

2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate (PubChem CID 160984550) has the molecular formula C56H107N3O26P2 and a molecular weight of 1300.41 g/mol. Its IUPAC name is 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate
• PubChem CID: 160984550
• Molecular Formula: C56H107N3O26P2
• Molecular Weight: 1300.41 g/mol
• Exact Mass: 1299.66
• IUPAC Name: 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate
• SMILES: CC(C)OCCN(CCCP(C)(=O)OCCN(CCOP(=O)(O)OCCN(CCO)C(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C56H107N3O26P2/c1-38(2)76-30-22-57(45(64)17-10-7-13-27-77-54-39(3)48(67)51(70)42(35-61)83-54)20-16-34-86(6,73)80-31-23-59(47(66)19-12-9-15-29-79-56-41(5)50(69)53(72)44(37-63)85-56)25-33-82-87(74,75)81-32-24-58(21-26-60)46(65)18-11-8-14-28-78-55-40(4)49(68)52(71)43(36-62)84-55/h38-44,48-56,60-63,67-72H,7-37H2,1-6H3,(H,74,75)/t39?,40?,41?,42?,43?,44?,48-,49-,50-,51+,52+,53+,54-,55-,56-,86?/m1/s1
• InChIKey: SZYKKNRCAWBGKY-GARWFQQZSA-N
• XLogP: 0.29
• TPSA: 409.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 25
• Rotatable Bonds: 46
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1300.41
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	25

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 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate?

The IUPAC name of 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate (CID 160984550) is 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate.

What is the SMILES notation for 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate?

The canonical SMILES for 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate is CC(C)OCCN(CCCP(C)(=O)OCCN(CCOP(=O)(O)OCCN(CCO)C(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(=O)CCCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate?

The InChIKey is SZYKKNRCAWBGKY-GARWFQQZSA-N. The full InChI is InChI=1S/C56H107N3O26P2/c1-38(2)76-30-22-57(45(64)17-10-7-13-27-77-54-39(3)48(67)51(70)42(35-61)83-54)20-16-34-86(6,73)80-31-23-59(47(66)19-12-9-15-29-79-56-41(5)50(69)53(72)44(37-63)85-56)25-33-82-87(74,75)81-32-24-58(21-26-60)46(65)18-11-8-14-28-78-55-40(4)49(68)52(71)43(36-62)84-55/h38-44,48-56,60-63,67-72H,7-37H2,1-6H3,(H,74,75)/t39?,40?,41?,42?,43?,44?,48-,49-,50-,51+,52+,53+,54-,55-,56-,86?/m1/s1.

What are the key properties of 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate?

2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate has a molecular weight of 1300.41 g/mol, XLogP of 0.29, 46 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-[2-[3-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-propan-2-yloxyethyl)amino]propyl-methylphosphoryl]oxyethyl]amino]ethyl 2-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate is sourced from PubChem (CID 160984550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).