[(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C62H111N3O21S — CID 87126399

About [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 87126399) has the molecular formula C62H111N3O21S and a molecular weight of 1266.64 g/mol. Its IUPAC name is [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

• Compound Name: [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• PubChem CID: 87126399
• Molecular Formula: C62H111N3O21S
• Molecular Weight: 1266.64 g/mol
• Exact Mass: 1265.74
• IUPAC Name: [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• SMILES: CC(=O)NC1(C)C(C)(COC[C@@]2(C)OC(C)(C)[C@@](C)(COC[C@@]3(C)OC(C)(CO)[C@@](C)(O)C(C)(O)C3(C)COC[C@]3(C)OC(C)(C)[C@@](C)(O)C(C)(O)C3(C)O)C(C)(O)C2(C)O)[C@](C)(O)C(C)(CO)O[C@@]1(C)OC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12
• InChI: InChI=1S/C62H111N3O21S/c1-37(68)65-53(14)47(8,55(16,72)48(9,29-66)86-62(53,23)82-40(69)27-25-24-26-39-41-38(28-87-39)63-42(70)64-41)33-81-35-51(12)59(20,76)56(17,73)45(6,43(2,3)83-51)31-79-34-50(11)46(7,57(18,74)58(19,75)49(10,30-67)85-50)32-80-36-52(13)60(21,77)61(22,78)54(15,71)44(4,5)84-52/h38-39,41,66-67,71-78H,24-36H2,1-23H3,(H,65,68)(H2,63,64,70)/t38-,39?,41-,45+,46?,47?,48?,49?,50+,51+,52-,53?,54+,55-,56?,57?,58+,59?,60?,61?,62+/m0/s1
• InChIKey: ZXOJIYXAPICUKE-GEUQLOJISA-N
• XLogP: 2.40
• TPSA: 363.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1266.64
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The IUPAC name of [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 87126399) is [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

What is the SMILES notation for [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The canonical SMILES for [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is CC(=O)NC1(C)C(C)(COC[C@@]2(C)OC(C)(C)[C@@](C)(COC[C@@]3(C)OC(C)(CO)[C@@](C)(O)C(C)(O)C3(C)COC[C@]3(C)OC(C)(C)[C@@](C)(O)C(C)(O)C3(C)O)C(C)(O)C2(C)O)[C@](C)(O)C(C)(CO)O[C@@]1(C)OC(=O)CCCCC1SC[C@@H]2NC(=O)N[C@H]12.

What is the InChIKey of [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The InChIKey is ZXOJIYXAPICUKE-GEUQLOJISA-N. The full InChI is InChI=1S/C62H111N3O21S/c1-37(68)65-53(14)47(8,55(16,72)48(9,29-66)86-62(53,23)82-40(69)27-25-24-26-39-41-38(28-87-39)63-42(70)64-41)33-81-35-51(12)59(20,76)56(17,73)45(6,43(2,3)83-51)31-79-34-50(11)46(7,57(18,74)58(19,75)49(10,30-67)85-50)32-80-36-52(13)60(21,77)61(22,78)54(15,71)44(4,5)84-52/h38-39,41,66-67,71-78H,24-36H2,1-23H3,(H,65,68)(H2,63,64,70)/t38-,39?,41-,45+,46?,47?,48?,49?,50+,51+,52-,53?,54+,55-,56?,57?,58+,59?,60?,61?,62+/m0/s1.

What are the key properties of [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

[(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 1266.64 g/mol, XLogP of 2.40, 21 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,5S)-3-acetamido-4-[[(2R,5S)-5-[[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyl-3-[[(2S,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]oxan-2-yl]methoxymethyl]-3,4-dihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]methoxymethyl]-5-hydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl] 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 87126399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).