6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide

C54H98N4O20 — CID 162128046

About 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide

6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide (PubChem CID 162128046) has the molecular formula C54H98N4O20 and a molecular weight of 1123.39 g/mol. Its IUPAC name is 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide.

Molecular Properties

• Compound Name: 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide
• PubChem CID: 162128046
• Molecular Formula: C54H98N4O20
• Molecular Weight: 1123.39 g/mol
• Exact Mass: 1122.68
• IUPAC Name: 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide
• SMILES: CC(=O)NC1[C@H](OCCCCCC(=O)NCCCCC(CC(=O)C(CCCCNCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)NC(=O)CCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)C(=O)C(C)C)OC(CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C54H98N4O20/c1-32(2)45(66)36(18-10-13-24-56-42(64)20-8-6-16-26-75-54-44(57-35(5)62)51(72)50(71)41(31-61)78-54)28-38(63)37(58-43(65)21-9-7-15-25-73-52-33(3)46(67)48(69)39(29-59)76-52)19-11-12-22-55-23-14-17-27-74-53-34(4)47(68)49(70)40(30-60)77-53/h32-34,36-37,39-41,44,46-55,59-61,67-72H,6-31H2,1-5H3,(H,56,64)(H,57,62)(H,58,65)/t33?,34?,36?,37?,39?,40?,41?,44?,46-,47-,48+,49+,50+,51-,52-,53-,54-/m1/s1
• InChIKey: ZIHKXBZRQPDRFG-NACTZLMXSA-N
• XLogP: -0.64
• TPSA: 370.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 21
• Rotatable Bonds: 40
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.39
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	13
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 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide?

The IUPAC name of 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide (CID 162128046) is 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide.

What is the SMILES notation for 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide?

The canonical SMILES for 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide is CC(=O)NC1[C@H](OCCCCCC(=O)NCCCCC(CC(=O)C(CCCCNCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)NC(=O)CCCCCO[C@@H]2OC(CO)[C@H](O)[C@H](O)C2C)C(=O)C(C)C)OC(CO)[C@H](O)[C@@H]1O.

What is the InChIKey of 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide?

The InChIKey is ZIHKXBZRQPDRFG-NACTZLMXSA-N. The full InChI is InChI=1S/C54H98N4O20/c1-32(2)45(66)36(18-10-13-24-56-42(64)20-8-6-16-26-75-54-44(57-35(5)62)51(72)50(71)41(31-61)78-54)28-38(63)37(58-43(65)21-9-7-15-25-73-52-33(3)46(67)48(69)39(29-59)76-52)19-11-12-22-55-23-14-17-27-74-53-34(4)47(68)49(70)40(30-60)77-53/h32-34,36-37,39-41,44,46-55,59-61,67-72H,6-31H2,1-5H3,(H,56,64)(H,57,62)(H,58,65)/t33?,34?,36?,37?,39?,40?,41?,44?,46-,47-,48+,49+,50+,51-,52-,53-,54-/m1/s1.

What are the key properties of 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide?

6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide has a molecular weight of 1123.39 g/mol, XLogP of -0.64, 40 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2R,4R,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[12-[4-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxybutylamino]-8-[6-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyhexanoylamino]-5-(2-methylpropanoyl)-7-oxododecyl]hexanamide is sourced from PubChem (CID 162128046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).