N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C46H82N2O16 — CID 163922444

About N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 163922444) has the molecular formula C46H82N2O16 and a molecular weight of 919.16 g/mol. Its IUPAC name is N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• PubChem CID: 163922444
• Molecular Formula: C46H82N2O16
• Molecular Weight: 919.16 g/mol
• Exact Mass: 918.57
• IUPAC Name: N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
• SMILES: CC(=O)NC1C(OCCCCC(=O)CCCCCC(=O)CCOCCN(CCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)C(C)C)OC(CO)C(O)C1O
• InChI: InChI=1S/C46H82N2O16/c1-31(2)48(23-21-36(54)17-9-5-7-15-34(52)19-11-13-25-61-45-32(3)41(56)42(57)38(29-49)63-45)24-28-60-27-22-37(55)18-10-6-8-16-35(53)20-12-14-26-62-46-40(47-33(4)51)44(59)43(58)39(30-50)64-46/h31-32,38-46,49-50,56-59H,5-30H2,1-4H3,(H,47,51)
• InChIKey: ODUNTXRJIZMQMI-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 268.15 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.16
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The IUPAC name of N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 163922444) is N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

What is the SMILES notation for N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The canonical SMILES for N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)NC1C(OCCCCC(=O)CCCCCC(=O)CCOCCN(CCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)C(C)C)OC(CO)C(O)C1O.

What is the InChIKey of N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

The InChIKey is ODUNTXRJIZMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82N2O16/c1-31(2)48(23-21-36(54)17-9-5-7-15-34(52)19-11-13-25-61-45-32(3)41(56)42(57)38(29-49)63-45)24-28-60-27-22-37(55)18-10-6-8-16-35(53)20-12-14-26-62-46-40(47-33(4)51)44(59)43(58)39(30-50)64-46/h31-32,38-46,49-50,56-59H,5-30H2,1-4H3,(H,47,51).

What are the key properties of N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?

N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 919.16 g/mol, XLogP of 2.06, 37 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[13-[2-[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecyl]-propan-2-ylamino]ethoxy]-5,11-dioxotridecoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 163922444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).