N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide

C59H93N5O31 — CID 88931248

About N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide

N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide (PubChem CID 88931248) has the molecular formula C59H93N5O31 and a molecular weight of 1368.40 g/mol. Its IUPAC name is N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide.

Molecular Properties

• Compound Name: N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide
• PubChem CID: 88931248
• Molecular Formula: C59H93N5O31
• Molecular Weight: 1368.40 g/mol
• Exact Mass: 1367.59
• IUPAC Name: N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide
• SMILES: CCCCCCCCCOc1cccc(C(=O)NC2C(O[C@@H]3C(CO)OC(OC4C(CO)O[C@@H](O[C@@H]5C(CO)OC(OC6C(CO[C@@H]7OC8OC8C(O)C7O)O[C@@H](O)[C@@H](NC(C)=O)[C@@H]6O)C(NC(C)=O)C5O)[C@@H](NC(C)=O)[C@@H]4O)C(NC(C)=O)C3O)OC(CO)[C@@H](O)C2O)c1
• InChI: InChI=1S/C59H93N5O31/c1-6-7-8-9-10-11-12-16-83-28-15-13-14-27(17-28)52(81)64-35-40(74)39(73)29(18-65)86-54(35)90-47-30(19-66)87-55(36(42(47)76)61-24(3)70)91-48-31(20-67)88-56(37(43(48)77)62-25(4)71)92-49-32(21-68)89-57(38(44(49)78)63-26(5)72)93-50-33(85-53(82)34(41(50)75)60-23(2)69)22-84-58-46(80)45(79)51-59(94-51)95-58/h13-15,17,29-51,53-59,65-68,73-80,82H,6-12,16,18-22H2,1-5H3,(H,60,69)(H,61,70)(H,62,71)(H,63,72)(H,64,81)/t29?,30?,31?,32?,33?,34-,35?,36?,37-,38?,39+,40?,41-,42?,43-,44?,45?,46?,47+,48?,49+,50?,51?,53+,54?,55?,56-,57?,58+,59?/m0/s1
• InChIKey: SICJABLBMKEKEU-VBWVYEMHSA-N
• XLogP: -7.95
• TPSA: 531.78 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.40
LogP ≤ 5	-7.95
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide?

The IUPAC name of N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide (CID 88931248) is N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide.

What is the SMILES notation for N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide?

The canonical SMILES for N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide is CCCCCCCCCOc1cccc(C(=O)NC2C(O[C@@H]3C(CO)OC(OC4C(CO)O[C@@H](O[C@@H]5C(CO)OC(OC6C(CO[C@@H]7OC8OC8C(O)C7O)O[C@@H](O)[C@@H](NC(C)=O)[C@@H]6O)C(NC(C)=O)C5O)[C@@H](NC(C)=O)[C@@H]4O)C(NC(C)=O)C3O)OC(CO)[C@@H](O)C2O)c1.

What is the InChIKey of N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide?

The InChIKey is SICJABLBMKEKEU-VBWVYEMHSA-N. The full InChI is InChI=1S/C59H93N5O31/c1-6-7-8-9-10-11-12-16-83-28-15-13-14-27(17-28)52(81)64-35-40(74)39(73)29(18-65)86-54(35)90-47-30(19-66)87-55(36(42(47)76)61-24(3)70)91-48-31(20-67)88-56(37(43(48)77)62-25(4)71)92-49-32(21-68)89-57(38(44(49)78)63-26(5)72)93-50-33(85-53(82)34(41(50)75)60-23(2)69)22-84-58-46(80)45(79)51-59(94-51)95-58/h13-15,17,29-51,53-59,65-68,73-80,82H,6-12,16,18-22H2,1-5H3,(H,60,69)(H,61,70)(H,62,71)(H,63,72)(H,64,81)/t29?,30?,31?,32?,33?,34-,35?,36?,37-,38?,39+,40?,41-,42?,43-,44?,45?,46?,47+,48?,49+,50?,51?,53+,54?,55?,56-,57?,58+,59?/m0/s1.

What are the key properties of N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide?

N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide has a molecular weight of 1368.40 g/mol, XLogP of -7.95, 30 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S)-2-[(3S)-5-acetamido-6-[(4S,5S,6S)-5-acetamido-6-[(3S)-5-acetamido-6-[(4S,5S,6R)-5-acetamido-2-[[(3R)-4,5-dihydroxy-2,7-dioxabicyclo[4.1.0]heptan-3-yl]oxymethyl]-4,6-dihydroxyoxan-3-yl]oxy-4-hydroxy-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-nonoxybenzamide is sourced from PubChem (CID 88931248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).