6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid

C78H119N7O36 — CID 166930077

About 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid

6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid (PubChem CID 166930077) has the molecular formula C78H119N7O36 and a molecular weight of 1730.82 g/mol. Its IUPAC name is 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid
• PubChem CID: 166930077
• Molecular Formula: C78H119N7O36
• Molecular Weight: 1730.82 g/mol
• Exact Mass: 1729.77
• IUPAC Name: 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid
• SMILES: CC(=O)NC1C(OCCCCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CCCCOC2C(NC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)C2OC(C)=O)NC(=O)CCCCOC2C(NC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)C2OC(C)=O)C(=O)O)C(OC(C)=O)C(COC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C78H119N7O36/c1-39(86)81-62-71(65(113-45(7)92)54(36-110-42(4)89)68(116-48(10)95)74(62)119-51(13)98)107-33-23-18-28-59(101)79-31-21-16-26-57(84-61(103)30-20-25-35-109-73-64(83-41(3)88)76(121-53(15)100)70(118-50(12)97)56(38-112-44(6)91)67(73)115-47(9)94)77(104)85-58(78(105)106)27-17-22-32-80-60(102)29-19-24-34-108-72-63(82-40(2)87)75(120-52(14)99)69(117-49(11)96)55(37-111-43(5)90)66(72)114-46(8)93/h54-58,62-76H,16-38H2,1-15H3,(H,79,101)(H,80,102)(H,81,86)(H,82,87)(H,83,88)(H,84,103)(H,85,104)(H,105,106)
• InChIKey: CHVMGSUKFWIANM-UHFFFAOYSA-N
• XLogP: -0.24
• TPSA: 584.29 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 35
• Rotatable Bonds: 50
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1730.82
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid?

The IUPAC name of 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid (CID 166930077) is 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid.

What is the SMILES notation for 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid?

The canonical SMILES for 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid is CC(=O)NC1C(OCCCCC(=O)NCCCCC(NC(=O)C(CCCCNC(=O)CCCCOC2C(NC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)C2OC(C)=O)NC(=O)CCCCOC2C(NC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)C2OC(C)=O)C(=O)O)C(OC(C)=O)C(COC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid?

The InChIKey is CHVMGSUKFWIANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H119N7O36/c1-39(86)81-62-71(65(113-45(7)92)54(36-110-42(4)89)68(116-48(10)95)74(62)119-51(13)98)107-33-23-18-28-59(101)79-31-21-16-26-57(84-61(103)30-20-25-35-109-73-64(83-41(3)88)76(121-53(15)100)70(118-50(12)97)56(38-112-44(6)91)67(73)115-47(9)94)77(104)85-58(78(105)106)27-17-22-32-80-60(102)29-19-24-34-108-72-63(82-40(2)87)75(120-52(14)99)69(117-49(11)96)55(37-111-43(5)90)66(72)114-46(8)93/h54-58,62-76H,16-38H2,1-15H3,(H,79,101)(H,80,102)(H,81,86)(H,82,87)(H,83,88)(H,84,103)(H,85,104)(H,105,106).

What are the key properties of 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid?

6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid has a molecular weight of 1730.82 g/mol, XLogP of -0.24, 50 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]-2-[2,6-bis[5-[2-acetamido-3,4,6-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxypentanoylamino]hexanoylamino]hexanoic acid is sourced from PubChem (CID 166930077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).