N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide

C50H80N4O22 — CID 155646107

About N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide

N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide (PubChem CID 155646107) has the molecular formula C50H80N4O22 and a molecular weight of 1089.20 g/mol. Its IUPAC name is N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide.

Molecular Properties

• Compound Name: N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide
• PubChem CID: 155646107
• Molecular Formula: C50H80N4O22
• Molecular Weight: 1089.20 g/mol
• Exact Mass: 1088.53
• IUPAC Name: N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide
• SMILES: CCCCCC/C=C\CCCCCOc1cccc(C(=O)NC2C(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(NC(C)=O)C5O)C(NC(C)=O)C4O)C(NC(C)=O)C3O)OC(CO)C(O)C2O)c1
• InChI: InChI=1S/C50H80N4O22/c1-5-6-7-8-9-10-11-12-13-14-15-19-69-29-18-16-17-28(20-29)46(67)54-35-39(63)38(62)30(21-55)71-48(35)75-44-32(23-57)73-50(37(41(44)65)53-27(4)61)76-45-33(24-58)72-49(36(42(45)66)52-26(3)60)74-43-31(22-56)70-47(68)34(40(43)64)51-25(2)59/h10-11,16-18,20,30-45,47-50,55-58,62-66,68H,5-9,12-15,19,21-24H2,1-4H3,(H,51,59)(H,52,60)(H,53,61)(H,54,67)/b11-10-
• InChIKey: IKSKUZZMCCXJKN-KHPPLWFESA-N
• XLogP: -3.41
• TPSA: 392.54 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1089.20
LogP ≤ 5	-3.41
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide?

The IUPAC name of N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide (CID 155646107) is N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide.

What is the SMILES notation for N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide?

The canonical SMILES for N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide is CCCCCC/C=C\CCCCCOc1cccc(C(=O)NC2C(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(NC(C)=O)C5O)C(NC(C)=O)C4O)C(NC(C)=O)C3O)OC(CO)C(O)C2O)c1.

What is the InChIKey of N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide?

The InChIKey is IKSKUZZMCCXJKN-KHPPLWFESA-N. The full InChI is InChI=1S/C50H80N4O22/c1-5-6-7-8-9-10-11-12-13-14-15-19-69-29-18-16-17-28(20-29)46(67)54-35-39(63)38(62)30(21-55)71-48(35)75-44-32(23-57)73-50(37(41(44)65)53-27(4)61)76-45-33(24-58)72-49(36(42(45)66)52-26(3)60)74-43-31(22-56)70-47(68)34(40(43)64)51-25(2)59/h10-11,16-18,20,30-45,47-50,55-58,62-66,68H,5-9,12-15,19,21-24H2,1-4H3,(H,51,59)(H,52,60)(H,53,61)(H,54,67)/b11-10-.

What are the key properties of N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide?

N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide has a molecular weight of 1089.20 g/mol, XLogP of -3.41, 27 rotatable bonds, 14 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-acetamido-6-[5-acetamido-6-[5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-tridec-6-enoxy]benzamide is sourced from PubChem (CID 155646107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).