2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate

C79H147N9O34P2 — CID 155031038

About 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate

2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate (PubChem CID 155031038) has the molecular formula C79H147N9O34P2 and a molecular weight of 1829.02 g/mol. Its IUPAC name is 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate.

Molecular Properties

• Compound Name: 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate
• PubChem CID: 155031038
• Molecular Formula: C79H147N9O34P2
• Molecular Weight: 1829.02 g/mol
• Exact Mass: 1827.95
• IUPAC Name: 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate
• SMILES: CCCC[C@@H](CC)OCCN(CCOP(=O)(O)OCCN(CCOP(=O)(O)OCCN(CCO)C(=O)CCCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C79H147N9O34P2/c1-6-8-27-58(7-2)112-47-38-87(66(100)32-19-10-22-35-81-63(97)29-16-13-25-45-114-78-69(84-56(4)94)75(106)72(103)60(53-91)121-78)40-49-117-124(110,111)119-51-42-88(67(101)33-20-11-23-36-82-64(98)30-17-14-26-46-115-79-70(85-57(5)95)76(107)73(104)61(54-92)122-79)41-50-118-123(108,109)116-48-39-86(37-43-89)65(99)31-18-9-21-34-80-62(96)28-15-12-24-44-113-77-68(83-55(3)93)74(105)71(102)59(52-90)120-77/h58-61,68-79,89-92,102-107H,6-54H2,1-5H3,(H,80,96)(H,81,97)(H,82,98)(H,83,93)(H,84,94)(H,85,95)(H,108,109)(H,110,111)/t58-,59?,60?,61?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?/m1/s1
• InChIKey: JCZJVTLGKDFZQJ-KLDKQLEQSA-N
• XLogP: -0.69
• TPSA: 613.96 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 32
• Rotatable Bonds: 71
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1829.02
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	32

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-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate?

The IUPAC name of 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate (CID 155031038) is 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate.

What is the SMILES notation for 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate?

The canonical SMILES for 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate is CCCC[C@@H](CC)OCCN(CCOP(=O)(O)OCCN(CCOP(=O)(O)OCCN(CCO)C(=O)CCCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)CCCCCNC(=O)CCCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate?

The InChIKey is JCZJVTLGKDFZQJ-KLDKQLEQSA-N. The full InChI is InChI=1S/C79H147N9O34P2/c1-6-8-27-58(7-2)112-47-38-87(66(100)32-19-10-22-35-81-63(97)29-16-13-25-45-114-78-69(84-56(4)94)75(106)72(103)60(53-91)121-78)40-49-117-124(110,111)119-51-42-88(67(101)33-20-11-23-36-82-64(98)30-17-14-26-46-115-79-70(85-57(5)95)76(107)73(104)61(54-92)122-79)41-50-118-123(108,109)116-48-39-86(37-43-89)65(99)31-18-9-21-34-80-62(96)28-15-12-24-44-113-77-68(83-55(3)93)74(105)71(102)59(52-90)120-77/h58-61,68-79,89-92,102-107H,6-54H2,1-5H3,(H,80,96)(H,81,97)(H,82,98)(H,83,93)(H,84,94)(H,85,95)(H,108,109)(H,110,111)/t58-,59?,60?,61?,68?,69?,70?,71?,72?,73?,74?,75?,76?,77?,78?,79?/m1/s1.

What are the key properties of 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate?

2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate has a molecular weight of 1829.02 g/mol, XLogP of -0.69, 71 rotatable bonds, 18 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-[2-[(3R)-heptan-3-yl]oxyethyl]amino]ethoxy-hydroxyphosphoryl]oxyethyl]amino]ethyl 2-[6-[6-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoylamino]hexanoyl-(2-hydroxyethyl)amino]ethyl hydrogen phosphate is sourced from PubChem (CID 155031038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).