[6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate

C64H117N2O35P3 — CID 167618242

About [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate

[6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 167618242) has the molecular formula C64H117N2O35P3 and a molecular weight of 1567.54 g/mol. Its IUPAC name is [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate
• PubChem CID: 167618242
• Molecular Formula: C64H117N2O35P3
• Molecular Weight: 1567.54 g/mol
• Exact Mass: 1566.66
• IUPAC Name: [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate
• SMILES: COP(=O)(O)OCC1OC(OCCCCC(=O)CCCCCC(=O)CCOCC(C)(CCCCC(=O)NCCCNC(=O)CCCCOC2OC(COP(=O)(O)OC)C(O)C(O)C2O)COCCC(=O)CCCCCC(=O)CCCCOC2OC(COP(=O)(O)OC)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C64H117N2O35P3/c1-64(30-15-11-26-50(71)65-31-19-32-66-51(72)27-14-18-35-95-63-60(81)57(78)54(75)49(101-63)40-98-104(86,87)90-4,41-91-36-28-45(69)22-9-5-7-20-43(67)24-12-16-33-93-61-58(79)55(76)52(73)47(99-61)38-96-102(82,83)88-2)42-92-37-29-46(70)23-10-6-8-21-44(68)25-13-17-34-94-62-59(80)56(77)53(74)48(100-62)39-97-103(84,85)89-3/h47-49,52-63,73-81H,5-42H2,1-4H3,(H,65,71)(H,66,72)(H,82,83)(H,84,85)(H,86,87)
• InChIKey: JWDBOBCEAZWZOS-UHFFFAOYSA-N
• XLogP: 1.44
• TPSA: 549.67 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 61
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1567.54
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	14
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 [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate (CID 167618242) is [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate is COP(=O)(O)OCC1OC(OCCCCC(=O)CCCCCC(=O)CCOCC(C)(CCCCC(=O)NCCCNC(=O)CCCCOC2OC(COP(=O)(O)OC)C(O)C(O)C2O)COCCC(=O)CCCCCC(=O)CCCCOC2OC(COP(=O)(O)OC)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is JWDBOBCEAZWZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H117N2O35P3/c1-64(30-15-11-26-50(71)65-31-19-32-66-51(72)27-14-18-35-95-63-60(81)57(78)54(75)49(101-63)40-98-104(86,87)90-4,41-91-36-28-45(69)22-9-5-7-20-43(67)24-12-16-33-93-61-58(79)55(76)52(73)47(99-61)38-96-102(82,83)88-2)42-92-37-29-46(70)23-10-6-8-21-44(68)25-13-17-34-94-62-59(80)56(77)53(74)48(100-62)39-97-103(84,85)89-3/h47-49,52-63,73-81H,5-42H2,1-4H3,(H,65,71)(H,66,72)(H,82,83)(H,84,85)(H,86,87).

What are the key properties of [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate?

[6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 1567.54 g/mol, XLogP of 1.44, 61 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[3-[[7-[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]-6-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-[[hydroxy(methoxy)phosphoryl]oxymethyl]oxan-2-yl]oxytridecoxy]methyl]-6-methylheptanoyl]amino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 167618242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).