N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide

C81H143N3O28 — CID 149283824

About N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide

N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide (PubChem CID 149283824) has the molecular formula C81H143N3O28 and a molecular weight of 1607.03 g/mol. Its IUPAC name is N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide.

Molecular Properties

• Compound Name: N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide
• PubChem CID: 149283824
• Molecular Formula: C81H143N3O28
• Molecular Weight: 1607.03 g/mol
• Exact Mass: 1605.99
• IUPAC Name: N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide
• SMILES: CC(C)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C
• InChI: InChI=1S/C81H143N3O28/c1-55(2)109-51-59-46-65(93)47-84(59)71(96)35-17-9-7-6-8-16-34-70(95)83-81(52-103-43-36-63(91)28-14-10-12-26-60(88)31-19-23-40-106-78-56(3)72(97)75(100)66(48-85)110-78,53-104-44-37-64(92)29-15-11-13-27-61(89)32-20-24-41-107-79-57(4)73(98)76(101)67(49-86)111-79)54-105-45-38-69(94)82-39-22-18-30-62(90)33-21-25-42-108-80-58(5)74(99)77(102)68(50-87)112-80/h55-59,65-68,72-80,85-87,93,97-102H,6-54H2,1-5H3,(H,82,94)(H,83,95)/t56?,57?,58?,59-,65+,66?,67?,68?,72+,73+,74+,75-,76-,77-,78+,79+,80+,81?/m0/s1
• InChIKey: XTMFXXCIUTYKCD-PBTHEMAISA-N
• XLogP: 4.39
• TPSA: 458.46 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 28
• Rotatable Bonds: 66
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1607.03
LogP ≤ 5	4.39
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-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide?

The IUPAC name of N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide (CID 149283824) is N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide.

What is the SMILES notation for N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide?

The canonical SMILES for N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide is CC(C)OC[C@@H]1C[C@@H](O)CN1C(=O)CCCCCCCCC(=O)NC(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)CCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCCC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.

What is the InChIKey of N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide?

The InChIKey is XTMFXXCIUTYKCD-PBTHEMAISA-N. The full InChI is InChI=1S/C81H143N3O28/c1-55(2)109-51-59-46-65(93)47-84(59)71(96)35-17-9-7-6-8-16-34-70(95)83-81(52-103-43-36-63(91)28-14-10-12-26-60(88)31-19-23-40-106-78-56(3)72(97)75(100)66(48-85)110-78,53-104-44-37-64(92)29-15-11-13-27-61(89)32-20-24-41-107-79-57(4)73(98)76(101)67(49-86)111-79)54-105-45-38-69(94)82-39-22-18-30-62(90)33-21-25-42-108-80-58(5)74(99)77(102)68(50-87)112-80/h55-59,65-68,72-80,85-87,93,97-102H,6-54H2,1-5H3,(H,82,94)(H,83,95)/t56?,57?,58?,59-,65+,66?,67?,68?,72+,73+,74+,75-,76-,77-,78+,79+,80+,81?/m0/s1.

What are the key properties of N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide?

N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide has a molecular weight of 1607.03 g/mol, XLogP of 4.39, 66 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]-2-[[13-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-3,9-dioxotridecoxy]methyl]-3-[3-[[9-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxy-5-oxononyl]amino]-3-oxopropoxy]propan-2-yl]-10-[(2S,4R)-4-hydroxy-2-(propan-2-yloxymethyl)pyrrolidin-1-yl]-10-oxodecanamide is sourced from PubChem (CID 149283824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).