N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione

C82H147N3O28 — CID 160656462

About N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione

N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione (PubChem CID 160656462) has the molecular formula C82H147N3O28 and a molecular weight of 1623.07 g/mol. Its IUPAC name is N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione.

Molecular Properties

• Compound Name: N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
• PubChem CID: 160656462
• Molecular Formula: C82H147N3O28
• Molecular Weight: 1623.07 g/mol
• Exact Mass: 1622.02
• IUPAC Name: N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione
• SMILES: CC(=O)CCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1CO.CCC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
• InChI: InChI=1S/C64H114N2O24.C18H33NO4/c1-5-64(40-82-34-26-48(72)21-10-6-8-19-46(70)23-12-15-31-85-61-43(2)55(76)58(79)50(37-67)88-61,41-83-35-27-49(73)22-11-7-9-20-47(71)24-13-16-32-86-62-44(3)56(77)59(80)51(38-68)89-62)42-84-36-28-54(75)66-30-18-29-65-53(74)25-14-17-33-87-63-45(4)57(78)60(81)52(39-69)90-63;1-15(21)10-8-6-4-2-3-5-7-9-11-18(23)19-13-17(22)12-16(19)14-20/h43-45,50-52,55-63,67-69,76-81H,5-42H2,1-4H3,(H,65,74)(H,66,75);16-17,20,22H,2-14H2,1H3/t;16-,17+/m.0/s1
• InChIKey: RLCMZXBIRLUWFU-BROFDTIVSA-N
• XLogP: 4.62
• TPSA: 469.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 65
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1623.07
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione?

The IUPAC name of N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione (CID 160656462) is N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione.

What is the SMILES notation for N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione?

The canonical SMILES for N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione is CC(=O)CCCCCCCCCCC(=O)N1C[C@H](O)C[C@H]1CO.CCC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.

What is the InChIKey of N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione?

The InChIKey is RLCMZXBIRLUWFU-BROFDTIVSA-N. The full InChI is InChI=1S/C64H114N2O24.C18H33NO4/c1-5-64(40-82-34-26-48(72)21-10-6-8-19-46(70)23-12-15-31-85-61-43(2)55(76)58(79)50(37-67)88-61,41-83-35-27-49(73)22-11-7-9-20-47(71)24-13-16-32-86-62-44(3)56(77)59(80)51(38-68)89-62)42-84-36-28-54(75)66-30-18-29-65-53(74)25-14-17-33-87-63-45(4)57(78)60(81)52(39-69)90-63;1-15(21)10-8-6-4-2-3-5-7-9-11-18(23)19-13-17(22)12-16(19)14-20/h43-45,50-52,55-63,67-69,76-81H,5-42H2,1-4H3,(H,65,74)(H,66,75);16-17,20,22H,2-14H2,1H3/t;16-,17+/m.0/s1.

What are the key properties of N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione?

N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione has a molecular weight of 1623.07 g/mol, XLogP of 4.62, 65 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]butoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide;1-[(2S,4R)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]tridecane-1,12-dione is sourced from PubChem (CID 160656462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).