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

C62H115N9O24 — CID 121300895

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

[4-[3-[[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-3-oxohexyl]carbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-methylheptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate (PubChem CID 121300895) has the molecular formula C62H115N9O24 and a molecular weight of 1370.64 g/mol. Its IUPAC name is [4-[3-[[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-3-oxohexyl]carbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-methylheptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: [4-[3-[[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-3-oxohexyl]carbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-methylheptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate
• PubChem CID: 121300895
• Molecular Formula: C62H115N9O24
• Molecular Weight: 1370.64 g/mol
• Exact Mass: 1369.81
• IUPAC Name: [4-[3-[[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-3-oxohexyl]carbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-methylheptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate
• SMILES: CC(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)CC(O)C1N)(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1N)CCCOC(=O)NCCC(=O)CCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1N
• InChI: InChI=1S/C62H115N9O24/c1-62(22-14-34-90-59(84)69-27-8-4-2-6-25-66-46(77)18-11-31-87-56-49(63)43(76)37-42(38-72)93-56,23-15-35-91-60(85)70-28-9-5-3-7-26-67-47(78)19-12-32-88-57-50(64)54(82)52(80)44(39-73)94-57)24-16-36-92-61(86)71-30-21-41(75)17-10-29-68-48(79)20-13-33-89-58-51(65)55(83)53(81)45(40-74)95-58/h42-45,49-58,72-74,76,80-83H,2-40,63-65H2,1H3,(H,66,77)(H,67,78)(H,68,79)(H,69,84)(H,70,85)(H,71,86)
• InChIKey: YMYCKMWPFOXJPO-UHFFFAOYSA-N
• XLogP: -1.56
• TPSA: 514.64 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.64
LogP ≤ 5	-1.56
H-Bond Donors ≤ 5	17
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-[3-[[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-3-oxohexyl]carbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-methylheptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate?

The IUPAC name of [4-[3-[[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-3-oxohexyl]carbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-methylheptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate (CID 121300895) is [4-[3-[[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-3-oxohexyl]carbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-methylheptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate.

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

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

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

The InChIKey is YMYCKMWPFOXJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H115N9O24/c1-62(22-14-34-90-59(84)69-27-8-4-2-6-25-66-46(77)18-11-31-87-56-49(63)43(76)37-42(38-72)93-56,23-15-35-91-60(85)70-28-9-5-3-7-26-67-47(78)19-12-32-88-57-50(64)54(82)52(80)44(39-73)94-57)24-16-36-92-61(86)71-30-21-41(75)17-10-29-68-48(79)20-13-33-89-58-51(65)55(83)53(81)45(40-74)95-58/h42-45,49-58,72-74,76,80-83H,2-40,63-65H2,1H3,(H,66,77)(H,67,78)(H,68,79)(H,69,84)(H,70,85)(H,71,86).

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

[4-[3-[[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-3-oxohexyl]carbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-methylheptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate has a molecular weight of 1370.64 g/mol, XLogP of -1.56, 51 rotatable bonds, 17 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]-3-oxohexyl]carbamoyloxy]propyl]-7-[6-[4-[3-amino-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]-4-methylheptyl] N-[6-[4-[3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate is sourced from PubChem (CID 121300895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).