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

C70H127N9O27 — CID 167583453

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

[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate (PubChem CID 167583453) has the molecular formula C70H127N9O27 and a molecular weight of 1526.82 g/mol. Its IUPAC name is [4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate.

Molecular Properties

• Compound Name: [4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate
• PubChem CID: 167583453
• Molecular Formula: C70H127N9O27
• Molecular Weight: 1526.82 g/mol
• Exact Mass: 1525.88
• IUPAC Name: [4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate
• SMILES: CCCC(=O)NC(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O
• InChI: InChI=1S/C70H127N9O27/c1-5-24-55(88)79-70(28-21-40-101-67(95)74-34-15-9-6-12-31-71-52(85)25-18-37-98-64-46(2)58(89)59(90)49(43-80)104-64,29-22-41-102-68(96)75-35-16-10-7-13-32-72-53(86)26-19-38-99-65-56(77-47(3)83)62(93)60(91)50(44-81)105-65)30-23-42-103-69(97)76-36-17-11-8-14-33-73-54(87)27-20-39-100-66-57(78-48(4)84)63(94)61(92)51(45-82)106-66/h46,49-51,56-66,80-82,89-94H,5-45H2,1-4H3,(H,71,85)(H,72,86)(H,73,87)(H,74,95)(H,75,96)(H,76,97)(H,77,83)(H,78,84)(H,79,88)
• InChIKey: OPLPVBXAIOKAGD-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 527.04 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 27
• Rotatable Bonds: 56
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1526.82
LogP ≤ 5	-0.46
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-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate?

The IUPAC name of [4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate (CID 167583453) is [4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate.

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

The canonical SMILES for [4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate is CCCC(=O)NC(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1C)(CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O)CCCOC(=O)NCCCCCCNC(=O)CCCOC1OC(CO)C(O)C(O)C1NC(C)=O.

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

The InChIKey is OPLPVBXAIOKAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H127N9O27/c1-5-24-55(88)79-70(28-21-40-101-67(95)74-34-15-9-6-12-31-71-52(85)25-18-37-98-64-46(2)58(89)59(90)49(43-80)104-64,29-22-41-102-68(96)75-35-16-10-7-13-32-72-53(86)26-19-38-99-65-56(77-47(3)83)62(93)60(91)50(44-81)105-65)30-23-42-103-69(97)76-36-17-11-8-14-33-73-54(87)27-20-39-100-66-57(78-48(4)84)63(94)61(92)51(45-82)106-66/h46,49-51,56-66,80-82,89-94H,5-45H2,1-4H3,(H,71,85)(H,72,86)(H,73,87)(H,74,95)(H,75,96)(H,76,97)(H,77,83)(H,78,84)(H,79,88).

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

[4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate has a molecular weight of 1526.82 g/mol, XLogP of -0.46, 56 rotatable bonds, 18 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]propyl]-4-(butanoylamino)-7-[6-[4-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutanoylamino]hexylcarbamoyloxy]heptyl] N-[6-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoylamino]hexyl]carbamate is sourced from PubChem (CID 167583453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).