N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide

C78H136N4O29 — CID 158144225

About N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide

N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide (PubChem CID 158144225) has the molecular formula C78H136N4O29 and a molecular weight of 1593.95 g/mol. Its IUPAC name is N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide.

Molecular Properties

• Compound Name: N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide
• PubChem CID: 158144225
• Molecular Formula: C78H136N4O29
• Molecular Weight: 1593.95 g/mol
• Exact Mass: 1592.93
• IUPAC Name: N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide
• SMILES: COCCCCCCNC(=O)CCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C78H136N4O29/c1-53-69(96)70(97)62(47-83)109-75(53)106-41-21-16-31-56(88)25-10-7-13-28-59(91)36-44-103-50-78(82-66(95)35-24-34-65(94)79-39-19-5-6-20-40-102-4,51-104-45-37-60(92)29-14-8-11-26-57(89)32-17-22-42-107-76-67(80-54(2)86)73(100)71(98)63(48-84)110-76)52-105-46-38-61(93)30-15-9-12-27-58(90)33-18-23-43-108-77-68(81-55(3)87)74(101)72(99)64(49-85)111-77/h53,62-64,67-77,83-85,96-101H,5-52H2,1-4H3,(H,79,94)(H,80,86)(H,81,87)(H,82,95)
• InChIKey: ZCTQOIKDCPJRFE-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 493.19 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 29
• Rotatable Bonds: 68
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1593.95
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide?

The IUPAC name of N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide (CID 158144225) is N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide.

What is the SMILES notation for N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide?

The canonical SMILES for N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide is COCCCCCCNC(=O)CCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O)COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

What is the InChIKey of N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide?

The InChIKey is ZCTQOIKDCPJRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H136N4O29/c1-53-69(96)70(97)62(47-83)109-75(53)106-41-21-16-31-56(88)25-10-7-13-28-59(91)36-44-103-50-78(82-66(95)35-24-34-65(94)79-39-19-5-6-20-40-102-4,51-104-45-37-60(92)29-14-8-11-26-57(89)32-17-22-42-107-76-67(80-54(2)86)73(100)71(98)63(48-84)110-76)52-105-46-38-61(93)30-15-9-12-27-58(90)33-18-23-43-108-77-68(81-55(3)87)74(101)72(99)64(49-85)111-77/h53,62-64,67-77,83-85,96-101H,5-52H2,1-4H3,(H,79,94)(H,80,86)(H,81,87)(H,82,95).

What are the key properties of N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide?

N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide has a molecular weight of 1593.95 g/mol, XLogP of 2.34, 68 rotatable bonds, 13 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]propan-2-yl]-N-(6-methoxyhexyl)pentanediamide is sourced from PubChem (CID 158144225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).