3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide

C63H109N5O27 — CID 159474651

About 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide

3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide (PubChem CID 159474651) has the molecular formula C63H109N5O27 and a molecular weight of 1368.57 g/mol. Its IUPAC name is 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide.

Molecular Properties

• Compound Name: 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide
• PubChem CID: 159474651
• Molecular Formula: C63H109N5O27
• Molecular Weight: 1368.57 g/mol
• Exact Mass: 1367.73
• IUPAC Name: 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide
• SMILES: CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1OCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)(COCCC(=O)NCCCCC(=O)CCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)CC(C)C
• InChI: InChI=1S/C63H109N5O27/c1-38(2)31-63(35-87-25-17-42(75)13-7-6-8-14-44(77)19-28-90-60-51(66-39(3)72)57(84)54(81)46(32-69)93-60,36-88-26-18-43(76)15-9-11-24-65-50(80)22-30-92-62-53(68-41(5)74)59(86)56(83)48(34-71)95-62)37-89-27-21-49(79)64-23-12-10-16-45(78)20-29-91-61-52(67-40(4)73)58(85)55(82)47(33-70)94-61/h38,46-48,51-62,69-71,81-86H,6-37H2,1-5H3,(H,64,79)(H,65,80)(H,66,72)(H,67,73)(H,68,74)/t46?,47?,48?,51?,52-,53-,54-,55-,56-,57?,58?,59?,60+,61+,62+,63?/m0/s1
• InChIKey: XBCLUBCZISAGJG-FYJVIXTBSA-N
• XLogP: -2.91
• TPSA: 478.92 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 51
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.57
LogP ≤ 5	-2.91
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide?

The IUPAC name of 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide (CID 159474651) is 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide.

What is the SMILES notation for 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide?

The canonical SMILES for 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide is CC(=O)NC1C(O)[C@@H](O)C(CO)O[C@H]1OCCC(=O)CCCCCC(=O)CCOCC(COCCC(=O)CCCCNC(=O)CCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)(COCCC(=O)NCCCCC(=O)CCO[C@@H]1OC(CO)[C@H](O)C(O)[C@@H]1NC(C)=O)CC(C)C.

What is the InChIKey of 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide?

The InChIKey is XBCLUBCZISAGJG-FYJVIXTBSA-N. The full InChI is InChI=1S/C63H109N5O27/c1-38(2)31-63(35-87-25-17-42(75)13-7-6-8-14-44(77)19-28-90-60-51(66-39(3)72)57(84)54(81)46(32-69)93-60,36-88-26-18-43(76)15-9-11-24-65-50(80)22-30-92-62-53(68-41(5)74)59(86)56(83)48(34-71)95-62)37-89-27-21-49(79)64-23-12-10-16-45(78)20-29-91-61-52(67-40(4)73)58(85)55(82)47(33-70)94-61/h38,46-48,51-62,69-71,81-86H,6-37H2,1-5H3,(H,64,79)(H,65,80)(H,66,72)(H,67,73)(H,68,74)/t46?,47?,48?,51?,52-,53-,54-,55-,56-,57?,58?,59?,60+,61+,62+,63?/m0/s1.

What are the key properties of 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide?

3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide has a molecular weight of 1368.57 g/mol, XLogP of -2.91, 51 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[11-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxoundecoxy]methyl]-2-[[7-[3-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoylamino]-3-oxoheptoxy]methyl]-4-methylpentoxy]-N-[7-[(2R,3S,5R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-oxoheptyl]propanamide is sourced from PubChem (CID 159474651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).