N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide

C63H103N5O31 — CID 153299228

About N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide

N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide (PubChem CID 153299228) has the molecular formula C63H103N5O31 and a molecular weight of 1426.52 g/mol. Its IUPAC name is N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide.

Molecular Properties

• Compound Name: N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide
• PubChem CID: 153299228
• Molecular Formula: C63H103N5O31
• Molecular Weight: 1426.52 g/mol
• Exact Mass: 1425.66
• IUPAC Name: N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide
• SMILES: CCCCCCCCCCCOc1cccc(C(=O)N[C@@H]2C(O[C@H]3C(O)C(NC(C)=O)C(OC4C(CO)O[C@@H](O[C@H]5C(O)C(NC(C)=O)C(OC6C(CO[C@@H]7OC(C)[C@@H](O)C(O)[C@H]7OC)O[C@@H](O)[C@@H](NC(C)=O)[C@H]6O)O[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/C63H103N5O31/c1-8-9-10-11-12-13-14-15-16-20-88-33-19-17-18-32(21-33)57(85)68-40-46(79)45(78)34(22-69)92-59(40)96-52-35(23-70)93-60(41(48(52)81)65-29(4)74)97-53-36(24-71)94-61(42(49(53)82)66-30(5)75)98-54-37(25-72)95-62(43(50(54)83)67-31(6)76)99-55-38(91-58(86)39(47(55)80)64-28(3)73)26-89-63-56(87-7)51(84)44(77)27(2)90-63/h17-19,21,27,34-56,58-63,69-72,77-84,86H,8-16,20,22-26H2,1-7H3,(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,85)/t27?,34?,35-,36?,37-,38?,39-,40-,41?,42-,43?,44+,45+,46+,47+,48?,49+,50?,51?,52+,53?,54+,55?,56+,58+,59?,60?,61-,62?,63+/m0/s1
• InChIKey: VJIDXSRIFQSLPM-JJXYIPNFSA-N
• XLogP: -6.50
• TPSA: 528.48 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 31
• Rotatable Bonds: 33
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.52
LogP ≤ 5	-6.50
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide?

The IUPAC name of N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide (CID 153299228) is N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide.

What is the SMILES notation for N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide?

The canonical SMILES for N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide is CCCCCCCCCCCOc1cccc(C(=O)N[C@@H]2C(O[C@H]3C(O)C(NC(C)=O)C(OC4C(CO)O[C@@H](O[C@H]5C(O)C(NC(C)=O)C(OC6C(CO[C@@H]7OC(C)[C@@H](O)C(O)[C@H]7OC)O[C@@H](O)[C@@H](NC(C)=O)[C@H]6O)O[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-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide?

The InChIKey is VJIDXSRIFQSLPM-JJXYIPNFSA-N. The full InChI is InChI=1S/C63H103N5O31/c1-8-9-10-11-12-13-14-15-16-20-88-33-19-17-18-32(21-33)57(85)68-40-46(79)45(78)34(22-69)92-59(40)96-52-35(23-70)93-60(41(48(52)81)65-29(4)74)97-53-36(24-71)94-61(42(49(53)82)66-30(5)75)98-54-37(25-72)95-62(43(50(54)83)67-31(6)76)99-55-38(91-58(86)39(47(55)80)64-28(3)73)26-89-63-56(87-7)51(84)44(77)27(2)90-63/h17-19,21,27,34-56,58-63,69-72,77-84,86H,8-16,20,22-26H2,1-7H3,(H,64,73)(H,65,74)(H,66,75)(H,67,76)(H,68,85)/t27?,34?,35-,36?,37-,38?,39-,40-,41?,42-,43?,44+,45+,46+,47+,48?,49+,50?,51?,52+,53?,54+,55?,56+,58+,59?,60?,61-,62?,63+/m0/s1.

What are the key properties of N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide?

N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide has a molecular weight of 1426.52 g/mol, XLogP of -6.50, 33 rotatable bonds, 18 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,4R,5S)-2-[(2S,3S)-5-acetamido-6-[(4R,5S,6S)-5-acetamido-6-[(2S,3S)-5-acetamido-6-[(4R,5S,6R)-5-acetamido-2-[[(2R,3R,5S)-4,5-dihydroxy-3-methoxy-6-methyloxan-2-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-undecoxybenzamide is sourced from PubChem (CID 153299228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).