N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide

C82H145N3O30P- — CID 149280560

About N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (PubChem CID 149280560) has the molecular formula C82H145N3O30P- and a molecular weight of 1684.03 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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• PubChem CID: 149280560
• Molecular Formula: C82H145N3O30P-
• Molecular Weight: 1684.03 g/mol
• Exact Mass: 1682.97
• IUPAC Name: N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• SMILES: [CH2-]P(=O)(OC)OCC1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C
• InChI: InChI=1S/C82H145N3O30P/c1-57-73(98)76(101)67(50-86)113-79(57)109-41-23-20-31-61(89)27-15-12-17-29-63(91)36-44-106-54-82(48-65(93)33-14-10-8-6-7-9-11-19-35-72(97)85-49-66(94)47-60(85)53-112-116(5,104)105-4,55-107-45-37-64(92)30-18-13-16-28-62(90)32-21-24-42-110-80-58(2)74(99)77(102)68(51-87)114-80)56-108-46-38-71(96)84-40-26-39-83-70(95)34-22-25-43-111-81-59(3)75(100)78(103)69(52-88)115-81/h57-60,66-69,73-81,86-88,94,98-103H,5-56H2,1-4H3,(H,83,95)(H,84,96)/q-1/t57?,58?,59?,60?,66-,67?,68?,69?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,116?/m1/s1
• InChIKey: XSWIOSVAIHRTHH-AKVXTZJTSA-N
• XLogP: 5.25
• TPSA: 484.76 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 69
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1684.03
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (CID 149280560) is N-[3-[3-[2,2-bis[[13-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-15-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is [CH2-]P(=O)(OC)OCC1C[C@@H](O)CN1C(=O)CCCCCCCCCCC(=O)CC(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)(COCCC(=O)CCCCCC(=O)CCCCOC1OC(CO)C(O)C(O)C1C)COCCC(=O)NCCCNC(=O)CCCCOC1OC(CO)C(O)C(O)C1C.

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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The InChIKey is XSWIOSVAIHRTHH-AKVXTZJTSA-N. The full InChI is InChI=1S/C82H145N3O30P/c1-57-73(98)76(101)67(50-86)113-79(57)109-41-23-20-31-61(89)27-15-12-17-29-63(91)36-44-106-54-82(48-65(93)33-14-10-8-6-7-9-11-19-35-72(97)85-49-66(94)47-60(85)53-112-116(5,104)105-4,55-107-45-37-64(92)30-18-13-16-28-62(90)32-21-24-42-110-80-58(2)74(99)77(102)68(51-87)114-80)56-108-46-38-71(96)84-40-26-39-83-70(95)34-22-25-43-111-81-59(3)75(100)78(103)69(52-88)115-81/h57-60,66-69,73-81,86-88,94,98-103H,5-56H2,1-4H3,(H,83,95)(H,84,96)/q-1/t57?,58?,59?,60?,66-,67?,68?,69?,73?,74?,75?,76?,77?,78?,79?,80?,81?,82?,116?/m1/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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide has a molecular weight of 1684.03 g/mol, XLogP of 5.25, 69 rotatable bonds, 12 hydrogen bond donors, and 30 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-[(4R)-4-hydroxy-2-[[methanidyl(methoxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is sourced from PubChem (CID 149280560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).