[4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate

C61H116N10O23 — CID 130196069

About [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate

[4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate (PubChem CID 130196069) has the molecular formula C61H116N10O23 and a molecular weight of 1357.65 g/mol. Its IUPAC name is [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate
• PubChem CID: 130196069
• Molecular Formula: C61H116N10O23
• Molecular Weight: 1357.65 g/mol
• Exact Mass: 1356.82
• IUPAC Name: [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate
• SMILES: NC1C(O)CC(CO)OC1OCCCC(=O)NCCCCCCNC(=O)OCCCC(N)(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1N)CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1N
• InChI: InChI=1S/C61H116N10O23/c62-48-42(75)37-41(38-72)92-55(48)86-31-13-19-45(76)66-25-7-1-4-10-28-69-58(83)89-34-16-22-61(65,23-17-35-90-59(84)70-29-11-5-2-8-26-67-46(77)20-14-32-87-56-49(63)53(81)51(79)43(39-73)93-56)24-18-36-91-60(85)71-30-12-6-3-9-27-68-47(78)21-15-33-88-57-50(64)54(82)52(80)44(40-74)94-57/h41-44,48-57,72-75,79-82H,1-40,62-65H2,(H,66,76)(H,67,77)(H,68,78)(H,69,83)(H,70,84)(H,71,85)
• InChIKey: VCARLONLXBJNBY-UHFFFAOYSA-N
• XLogP: -2.05
• TPSA: 523.59 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1357.65
LogP ≤ 5	-2.05
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate?

The IUPAC name of [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate (CID 130196069) is [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate.

What is the SMILES notation for [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate?

The canonical SMILES for [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate is NC1C(O)CC(CO)OC1OCCCC(=O)NCCCCCCNC(=O)OCCCC(N)(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1N)CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1N.

What is the InChIKey of [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate?

The InChIKey is VCARLONLXBJNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H116N10O23/c62-48-42(75)37-41(38-72)92-55(48)86-31-13-19-45(76)66-25-7-1-4-10-28-69-58(83)89-34-16-22-61(65,23-17-35-90-59(84)70-29-11-5-2-8-26-67-46(77)20-14-32-87-56-49(63)53(81)51(79)43(39-73)93-56)24-18-36-91-60(85)71-30-12-6-3-9-27-68-47(78)21-15-33-88-57-50(64)54(82)52(80)44(40-74)94-57/h41-44,48-57,72-75,79-82H,1-40,62-65H2,(H,66,76)(H,67,77)(H,68,78)(H,69,83)(H,70,84)(H,71,85).

What are the key properties of [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate?

[4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate has a molecular weight of 1357.65 g/mol, XLogP of -2.05, 51 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-4-[3-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate is sourced from PubChem (CID 130196069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).