N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide

C85H150N2O28 — CID 158529507

About N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide

N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (PubChem CID 158529507) has the molecular formula C85H150N2O28 and a molecular weight of 1648.12 g/mol. Its IUPAC name is N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide.

Molecular Properties

• Compound Name: N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• PubChem CID: 158529507
• Molecular Formula: C85H150N2O28
• Molecular Weight: 1648.12 g/mol
• Exact Mass: 1647.04
• IUPAC Name: N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• SMILES: CC1C(OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CC(=O)CCCCCCCCCCC(=O)C2C[C@H](O)C[C@H]2COC(C)(C)C)OC(CO)C(O)C1O
• InChI: InChI=1S/C85H150N2O28/c1-58-75(100)78(103)70(51-88)113-81(58)109-42-24-21-32-62(91)28-16-13-18-30-64(93)37-45-106-55-85(50-66(95)34-15-11-9-7-8-10-12-20-35-69(97)68-49-67(96)48-61(68)54-112-84(4,5)6,56-107-46-38-65(94)31-19-14-17-29-63(92)33-22-25-43-110-82-59(2)76(101)79(104)71(52-89)114-82)57-108-47-39-74(99)87-41-27-40-86-73(98)36-23-26-44-111-83-60(3)77(102)80(105)72(53-90)115-83/h58-61,67-68,70-72,75-83,88-90,96,100-105H,7-57H2,1-6H3,(H,86,98)(H,87,99)/t58?,59?,60?,61-,67+,68?,70?,71?,72?,75?,76?,77?,78?,79?,80?,81?,82?,83?,85?/m0/s1
• InChIKey: QGWCGAHGCNASOX-LBUKHPBBSA-N
• XLogP: 6.41
• TPSA: 455.22 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 68
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1648.12
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The IUPAC name of N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (CID 158529507) is N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide.

What is the SMILES notation for N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The canonical SMILES for N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is CC1C(OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)(COCCC(=O)NCCCNC(=O)CCCCOC2OC(CO)C(O)C(O)C2C)CC(=O)CCCCCCCCCCC(=O)C2C[C@H](O)C[C@H]2COC(C)(C)C)OC(CO)C(O)C1O.

What is the InChIKey of N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The InChIKey is QGWCGAHGCNASOX-LBUKHPBBSA-N. The full InChI is InChI=1S/C85H150N2O28/c1-58-75(100)78(103)70(51-88)113-81(58)109-42-24-21-32-62(91)28-16-13-18-30-64(93)37-45-106-55-85(50-66(95)34-15-11-9-7-8-10-12-20-35-69(97)68-49-67(96)48-61(68)54-112-84(4,5)6,56-107-46-38-65(94)31-19-14-17-29-63(92)33-22-25-43-110-82-59(2)76(101)79(104)71(52-89)114-82)57-108-47-39-74(99)87-41-27-40-86-73(98)36-23-26-44-111-83-60(3)77(102)80(105)72(53-90)115-83/h58-61,67-68,70-72,75-83,88-90,96,100-105H,7-57H2,1-6H3,(H,86,98)(H,87,99)/t58?,59?,60?,61-,67+,68?,70?,71?,72?,75?,76?,77?,78?,79?,80?,81?,82?,83?,85?/m0/s1.

What are the key properties of N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide has a molecular weight of 1648.12 g/mol, XLogP of 6.41, 68 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(2R,4R)-4-hydroxy-2-[(2-methylpropan-2-yl)oxymethyl]cyclopentyl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is sourced from PubChem (CID 158529507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).