[3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate

C51H95N3O36P2-2 — CID 161020195

About [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate

[3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate (PubChem CID 161020195) has the molecular formula C51H95N3O36P2-2 and a molecular weight of 1388.25 g/mol. Its IUPAC name is [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate
• PubChem CID: 161020195
• Molecular Formula: C51H95N3O36P2-2
• Molecular Weight: 1388.25 g/mol
• Exact Mass: 1387.52
• IUPAC Name: [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate
• SMILES: COCC1OC(OCCOCCOCCNC(=O)CCOCC(C)(COCCC(=O)NCCOCCOCCOC2OC(COP(=O)([O-])O)C(O)C(O)C2O)COCCC(=O)NCCOCCOCCOC2OC(COP(=O)([O-])O)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C51H97N3O36P2/c1-51(30-80-9-3-36(55)52-6-12-74-15-18-77-21-24-83-48-45(64)42(61)39(58)33(88-48)27-73-2,31-81-10-4-37(56)53-7-13-75-16-19-78-22-25-84-49-46(65)43(62)40(59)34(89-49)28-86-91(67,68)69)32-82-11-5-38(57)54-8-14-76-17-20-79-23-26-85-50-47(66)44(63)41(60)35(90-50)29-87-92(70,71)72/h33-35,39-50,58-66H,3-32H2,1-2H3,(H,52,55)(H,53,56)(H,54,57)(H2,67,68,69)(H2,70,71,72)/p-2
• InChIKey: TYGMOMVWIHHLSD-UHFFFAOYSA-L
• XLogP: -9.27
• TPSA: 556.23 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 53
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1388.25
LogP ≤ 5	-9.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

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 [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate (CID 161020195) is [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate is COCC1OC(OCCOCCOCCNC(=O)CCOCC(C)(COCCC(=O)NCCOCCOCCOC2OC(COP(=O)([O-])O)C(O)C(O)C2O)COCCC(=O)NCCOCCOCCOC2OC(COP(=O)([O-])O)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate?

The InChIKey is TYGMOMVWIHHLSD-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H97N3O36P2/c1-51(30-80-9-3-36(55)52-6-12-74-15-18-77-21-24-83-48-45(64)42(61)39(58)33(88-48)27-73-2,31-81-10-4-37(56)53-7-13-75-16-19-78-22-25-84-49-46(65)43(62)40(59)34(89-49)28-86-91(67,68)69)32-82-11-5-38(57)54-8-14-76-17-20-79-23-26-85-50-47(66)44(63)41(60)35(90-50)29-87-92(70,71)72/h33-35,39-50,58-66H,3-32H2,1-2H3,(H,52,55)(H,53,56)(H,54,57)(H2,67,68,69)(H2,70,71,72)/p-2.

What are the key properties of [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate?

[3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate has a molecular weight of 1388.25 g/mol, XLogP of -9.27, 53 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-trihydroxy-6-[2-[2-[2-[3-[2-methyl-2-[[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-[[hydroxy(oxido)phosphoryl]oxymethyl]oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]methyl]-3-[3-oxo-3-[2-[2-[2-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethylamino]propoxy]propoxy]propanoylamino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 161020195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).