2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane

C72H137N3O30P2 — CID 162146612

About 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane

2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane (PubChem CID 162146612) has the molecular formula C72H137N3O30P2 and a molecular weight of 1586.83 g/mol. Its IUPAC name is 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane.

Molecular Properties

• Compound Name: 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane
• PubChem CID: 162146612
• Molecular Formula: C72H137N3O30P2
• Molecular Weight: 1586.83 g/mol
• Exact Mass: 1585.88
• IUPAC Name: 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane
• SMILES: C.C.CC(C)OCCN(CCOP(C)(=O)OCCN(CCOP(=O)(O)OCCN(CCO)C(=O)CCCCCCC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(=O)CCCCCCC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(=O)CCCCCCC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C70H129N3O30P2.2CH4/c1-49(2)93-41-32-72(60(82)29-17-11-8-14-23-54(79)26-20-39-95-69-51(4)63(85)66(88)57(47-76)102-69)33-42-97-104(6,90)98-43-34-73(61(83)30-18-12-9-15-24-55(80)27-21-40-96-70-52(5)64(86)67(89)58(48-77)103-70)36-45-100-105(91,92)99-44-35-71(31-37-74)59(81)28-16-10-7-13-22-53(78)25-19-38-94-68-50(3)62(84)65(87)56(46-75)101-68;;/h49-52,56-58,62-70,74-77,84-89H,7-48H2,1-6H3,(H,91,92);2*1H4/t50?,51?,52?,56?,57?,58?,62-,63-,64-,65+,66+,67+,68-,69-,70-,104?;;/m1../s1
• InChIKey: ZKQHPYSCEJKDNK-MNOPOVRJSA-N
• XLogP: 4.50
• TPSA: 470.34 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 61
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.83
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

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-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane?

The IUPAC name of 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane (CID 162146612) is 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane.

What is the SMILES notation for 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane?

The canonical SMILES for 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane is C.C.CC(C)OCCN(CCOP(C)(=O)OCCN(CCOP(=O)(O)OCCN(CCO)C(=O)CCCCCCC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(=O)CCCCCCC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)C(=O)CCCCCCC(=O)CCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane?

The InChIKey is ZKQHPYSCEJKDNK-MNOPOVRJSA-N. The full InChI is InChI=1S/C70H129N3O30P2.2CH4/c1-49(2)93-41-32-72(60(82)29-17-11-8-14-23-54(79)26-20-39-95-69-51(4)63(85)66(88)57(47-76)102-69)33-42-97-104(6,90)98-43-34-73(61(83)30-18-12-9-15-24-55(80)27-21-40-96-70-52(5)64(86)67(89)58(48-77)103-70)36-45-100-105(91,92)99-44-35-71(31-37-74)59(81)28-16-10-7-13-22-53(78)25-19-38-94-68-50(3)62(84)65(87)56(46-75)101-68;;/h49-52,56-58,62-70,74-77,84-89H,7-48H2,1-6H3,(H,91,92);2*1H4/t50?,51?,52?,56?,57?,58?,62-,63-,64-,65+,66+,67+,68-,69-,70-,104?;;/m1../s1.

What are the key properties of 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane?

2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane has a molecular weight of 1586.83 g/mol, XLogP of 4.50, 61 rotatable bonds, 11 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-[2-[2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-propan-2-yloxyethyl)amino]ethoxy-methylphosphoryl]oxyethyl]amino]ethyl 2-[[11-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-8-oxoundecanoyl]-(2-hydroxyethyl)amino]ethyl hydrogen phosphate;methane is sourced from PubChem (CID 162146612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).