N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide

C83H148N4O27 — CID 160819994

About N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide

N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide (PubChem CID 160819994) has the molecular formula C83H148N4O27 and a molecular weight of 1634.10 g/mol. Its IUPAC name is N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide.

Molecular Properties

• Compound Name: N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide
• PubChem CID: 160819994
• Molecular Formula: C83H148N4O27
• Molecular Weight: 1634.10 g/mol
• Exact Mass: 1633.03
• IUPAC Name: N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide
• SMILES: C[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@](C)(O)C(O)[C@H]1C)NC(=O)CCCCCCCCCCCCC(=O)CON=CC(C)(C)C
• InChI: InChI=1S/C83H148N4O27/c1-59-73(99)75(101)67(51-88)112-78(59)108-45-27-24-35-62(91)31-19-16-21-33-64(93)40-48-105-56-83(87-72(98)39-23-15-13-11-9-8-10-12-14-18-37-66(95)54-111-86-55-81(4,5)6,57-106-49-41-65(94)34-22-17-20-32-63(92)36-25-28-46-109-79-60(2)74(100)76(102)68(52-89)113-79)58-107-50-42-71(97)85-44-30-43-84-70(96)38-26-29-47-110-80-61(3)77(103)82(7,104)69(53-90)114-80/h55,59-61,67-69,73-80,88-90,99-104H,8-54,56-58H2,1-7H3,(H,84,96)(H,85,97)(H,87,98)/t59-,60-,61-,67?,68?,69?,73?,74?,75-,76-,77?,78+,79+,80+,82-,83?/m1/s1
• InChIKey: XTIYHNPOLYNGBA-JFKFGHDGSA-N
• XLogP: 6.34
• TPSA: 459.38 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 69
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1634.10
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide?

The IUPAC name of N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide (CID 160819994) is N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide.

What is the SMILES notation for N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide?

The canonical SMILES for N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide is C[C@@H]1C(O)[C@H](O)C(CO)O[C@@H]1OCCCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCCC(=O)CCCCO[C@H]1OC(CO)[C@@H](O)C(O)[C@H]1C)(COCCC(=O)NCCCNC(=O)CCCCO[C@H]1OC(CO)[C@@](C)(O)C(O)[C@H]1C)NC(=O)CCCCCCCCCCCCC(=O)CON=CC(C)(C)C.

What is the InChIKey of N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide?

The InChIKey is XTIYHNPOLYNGBA-JFKFGHDGSA-N. The full InChI is InChI=1S/C83H148N4O27/c1-59-73(99)75(101)67(51-88)112-78(59)108-45-27-24-35-62(91)31-19-16-21-33-64(93)40-48-105-56-83(87-72(98)39-23-15-13-11-9-8-10-12-14-18-37-66(95)54-111-86-55-81(4,5)6,57-106-49-41-65(94)34-22-17-20-32-63(92)36-25-28-46-109-79-60(2)74(100)76(102)68(52-89)113-79)58-107-50-42-71(97)85-44-30-43-84-70(96)38-26-29-47-110-80-61(3)77(103)82(7,104)69(53-90)114-80/h55,59-61,67-69,73-80,88-90,99-104H,8-54,56-58H2,1-7H3,(H,84,96)(H,85,97)(H,87,98)/t59-,60-,61-,67?,68?,69?,73?,74?,75-,76-,77?,78+,79+,80+,82-,83?/m1/s1.

What are the key properties of N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide?

N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide has a molecular weight of 1634.10 g/mol, XLogP of 6.34, 69 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[3-[5-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3,5-dimethyloxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-3-[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2S,3R,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]propan-2-yl]-15-(2,2-dimethylpropylideneamino)oxy-14-oxopentadecanamide is sourced from PubChem (CID 160819994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).