3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide

C55H103N3O21 — CID 170429823

About 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide

3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide (PubChem CID 170429823) has the molecular formula C55H103N3O21 and a molecular weight of 1142.43 g/mol. Its IUPAC name is 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide.

Molecular Properties

• Compound Name: 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide
• PubChem CID: 170429823
• Molecular Formula: C55H103N3O21
• Molecular Weight: 1142.43 g/mol
• Exact Mass: 1141.71
• IUPAC Name: 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide
• SMILES: CC1C(OCCCCCCCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCCOC2OC(CO)C(O)C(O)C2C)C(C)C)OC(CO)C(O)C1O
• InChI: InChI=1S/C55H103N3O21/c1-36(2)55(34-72-28-19-44(63)57-22-16-25-75-53-38(4)47(66)50(69)41(31-60)78-53,35-73-29-20-45(64)58-23-17-26-76-54-39(5)48(67)51(70)42(32-61)79-54)33-71-27-18-43(62)56-21-14-12-10-8-6-7-9-11-13-15-24-74-52-37(3)46(65)49(68)40(30-59)77-52/h36-42,46-54,59-61,65-70H,6-35H2,1-5H3,(H,56,62)(H,57,63)(H,58,64)
• InChIKey: HPGDGFOWRGRUKX-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 352.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 43
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.43
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide?

The IUPAC name of 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide (CID 170429823) is 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide.

What is the SMILES notation for 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide?

The canonical SMILES for 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide is CC1C(OCCCCCCCCCCCCNC(=O)CCOCC(COCCC(=O)NCCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCCOC2OC(CO)C(O)C(O)C2C)C(C)C)OC(CO)C(O)C1O.

What is the InChIKey of 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide?

The InChIKey is HPGDGFOWRGRUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H103N3O21/c1-36(2)55(34-72-28-19-44(63)57-22-16-25-75-53-38(4)47(66)50(69)41(31-60)78-53,35-73-29-20-45(64)58-23-17-26-76-54-39(5)48(67)51(70)42(32-61)79-54)33-71-27-18-43(62)56-21-14-12-10-8-6-7-9-11-13-15-24-74-52-37(3)46(65)49(68)40(30-59)77-52/h36-42,46-54,59-61,65-70H,6-35H2,1-5H3,(H,56,62)(H,57,63)(H,58,64).

What are the key properties of 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide?

3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide has a molecular weight of 1142.43 g/mol, XLogP of 0.15, 43 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,2-bis[[3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]-3-methylbutoxy]-N-[12-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxydodecyl]propanamide is sourced from PubChem (CID 170429823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).