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

C85H152N3O29P — CID 149385414

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-methyl-2-[[methyl(propan-2-yloxy)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-methyl-2-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (PubChem CID 149385414) has the molecular formula C85H152N3O29P and a molecular weight of 1711.12 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-[(4R)-4-methyl-2-[[methyl(propan-2-yloxy)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-methyl-2-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• PubChem CID: 149385414
• Molecular Formula: C85H152N3O29P
• Molecular Weight: 1711.12 g/mol
• Exact Mass: 1710.02
• 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-methyl-2-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide
• SMILES: CC(C)OP(C)(=O)OCC1C[C@@H](C)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/C85H152N3O29P/c1-59(2)117-118(7,106)113-55-64-49-60(3)51-88(64)75(99)37-21-13-11-9-8-10-12-16-35-69(96)50-85(56-107-46-38-67(94)31-19-14-17-29-65(92)33-22-25-43-110-82-61(4)76(100)79(103)70(52-89)114-82,57-108-47-39-68(95)32-20-15-18-30-66(93)34-23-26-44-111-83-62(5)77(101)80(104)71(53-90)115-83)58-109-48-40-74(98)87-42-28-41-86-73(97)36-24-27-45-112-84-63(6)78(102)81(105)72(54-91)116-84/h59-64,70-72,76-84,89-91,100-105H,8-58H2,1-7H3,(H,86,97)(H,87,98)/t60-,61?,62?,63?,64?,70?,71?,72?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,118?/m1/s1
• InChIKey: NWIIOWCYBGZKLW-MYHULDKZSA-N
• XLogP: 7.14
• TPSA: 464.53 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 29
• Rotatable Bonds: 70
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1711.12
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-methyl-2-[[methyl(propan-2-yloxy)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-methyl-2-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide (CID 149385414) 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-methyl-2-[[methyl(propan-2-yloxy)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-methyl-2-[[methyl(propan-2-yloxy)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-methyl-2-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide is CC(C)OP(C)(=O)OCC1C[C@@H](C)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-methyl-2-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]pyrrolidin-1-yl]-4,15-dioxopentadecoxy]propanoylamino]propyl]-5-[4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanamide?

The InChIKey is NWIIOWCYBGZKLW-MYHULDKZSA-N. The full InChI is InChI=1S/C85H152N3O29P/c1-59(2)117-118(7,106)113-55-64-49-60(3)51-88(64)75(99)37-21-13-11-9-8-10-12-16-35-69(96)50-85(56-107-46-38-67(94)31-19-14-17-29-65(92)33-22-25-43-110-82-61(4)76(100)79(103)70(52-89)114-82,57-108-47-39-68(95)32-20-15-18-30-66(93)34-23-26-44-111-83-62(5)77(101)80(104)71(53-90)115-83)58-109-48-40-74(98)87-42-28-41-86-73(97)36-24-27-45-112-84-63(6)78(102)81(105)72(54-91)116-84/h59-64,70-72,76-84,89-91,100-105H,8-58H2,1-7H3,(H,86,97)(H,87,98)/t60-,61?,62?,63?,64?,70?,71?,72?,76?,77?,78?,79?,80?,81?,82?,83?,84?,85?,118?/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-methyl-2-[[methyl(propan-2-yloxy)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-methyl-2-[[methyl(propan-2-yloxy)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 1711.12 g/mol, XLogP of 7.14, 70 rotatable bonds, 11 hydrogen bond donors, and 29 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-methyl-2-[[methyl(propan-2-yloxy)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 149385414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).