N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide

C65H105N5O28 — CID 167604987

About N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide

N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide (PubChem CID 167604987) has the molecular formula C65H105N5O28 and a molecular weight of 1404.56 g/mol. Its IUPAC name is N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide.

Molecular Properties

• Compound Name: N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
• PubChem CID: 167604987
• Molecular Formula: C65H105N5O28
• Molecular Weight: 1404.56 g/mol
• Exact Mass: 1403.69
• IUPAC Name: N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide
• SMILES: CCCCCC/C=C\CCCOc1cccc(C(=O)N[C@@H]2C(O[C@H]3C(O)C(NC(C)=O)C(OC4C(CO)C[C@@H](O[C@H]5C(O)C(NC(C)=O)C(OC6C(CO[C@@H]7OC(C)C(O)[C@H](C)[C@H]7O)OC(O)[C@@H](NC(C)=O)[C@H]6O)C[C@H]5CO)[C@@H](NC(C)=O)[C@H]4O)O[C@H]3CO)OC(CO)[C@@H](O)[C@@H]2O)c1
• InChI: InChI=1S/C65H105N5O28/c1-8-9-10-11-12-13-14-15-16-20-89-38-19-17-18-35(21-38)61(87)70-47-52(82)51(81)41(26-73)95-63(47)98-59-42(27-74)96-64(48(56(59)86)69-34(7)78)97-58-37(25-72)23-39(44(54(58)84)66-31(4)75)92-57-36(24-71)22-40(45(53(57)83)67-32(5)76)93-60-43(94-62(88)46(55(60)85)68-33(6)77)28-90-65-50(80)29(2)49(79)30(3)91-65/h13-14,17-19,21,29-30,36-37,39-60,62-65,71-74,79-86,88H,8-12,15-16,20,22-28H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H,69,78)(H,70,87)/b14-13-/t29-,30?,36-,37?,39+,40?,41?,42-,43?,44+,45?,46-,47-,48?,49?,50+,51+,52+,53?,54+,55+,56?,57+,58?,59+,60?,62?,63?,64?,65+/m0/s1
• InChIKey: NPKJKXCBDXNNAH-GWCDAXLQSA-N
• XLogP: -4.77
• TPSA: 500.79 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 28
• Rotatable Bonds: 31
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.56
LogP ≤ 5	-4.77
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	28

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-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide?

The IUPAC name of N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide (CID 167604987) is N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide.

What is the SMILES notation for N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide?

The canonical SMILES for N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide is CCCCCC/C=C\CCCOc1cccc(C(=O)N[C@@H]2C(O[C@H]3C(O)C(NC(C)=O)C(OC4C(CO)C[C@@H](O[C@H]5C(O)C(NC(C)=O)C(OC6C(CO[C@@H]7OC(C)C(O)[C@H](C)[C@H]7O)OC(O)[C@@H](NC(C)=O)[C@H]6O)C[C@H]5CO)[C@@H](NC(C)=O)[C@H]4O)O[C@H]3CO)OC(CO)[C@@H](O)[C@@H]2O)c1.

What is the InChIKey of N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide?

The InChIKey is NPKJKXCBDXNNAH-GWCDAXLQSA-N. The full InChI is InChI=1S/C65H105N5O28/c1-8-9-10-11-12-13-14-15-16-20-89-38-19-17-18-35(21-38)61(87)70-47-52(82)51(81)41(26-73)95-63(47)98-59-42(27-74)96-64(48(56(59)86)69-34(7)78)97-58-37(25-72)23-39(44(54(58)84)66-31(4)75)92-57-36(24-71)22-40(45(53(57)83)67-32(5)76)93-60-43(94-62(88)46(55(60)85)68-33(6)77)28-90-65-50(80)29(2)49(79)30(3)91-65/h13-14,17-19,21,29-30,36-37,39-60,62-65,71-74,79-86,88H,8-12,15-16,20,22-28H2,1-7H3,(H,66,75)(H,67,76)(H,68,77)(H,69,78)(H,70,87)/b14-13-/t29-,30?,36-,37?,39+,40?,41?,42-,43?,44+,45?,46-,47-,48?,49?,50+,51+,52+,53?,54+,55+,56?,57+,58?,59+,60?,62?,63?,64?,65+/m0/s1.

What are the key properties of N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide?

N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide has a molecular weight of 1404.56 g/mol, XLogP of -4.77, 31 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(2R,3S,4R)-3-acetamido-4-[(1R,6S)-3-acetamido-4-[(4R,5S)-5-acetamido-2-[[(2R,3R,4S)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-2-hydroxy-6-(hydroxymethyl)cyclohexyl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-3-[(Z)-undec-4-enoxy]benzamide is sourced from PubChem (CID 167604987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).