[(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

C34H55N3O13S — CID 146406457

About [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate

[(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (PubChem CID 146406457) has the molecular formula C34H55N3O13S and a molecular weight of 745.89 g/mol. Its IUPAC name is [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate.

Molecular Properties

• Compound Name: [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• PubChem CID: 146406457
• Molecular Formula: C34H55N3O13S
• Molecular Weight: 745.89 g/mol
• Exact Mass: 745.35
• IUPAC Name: [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
• SMILES: CC(=O)NC1(C)C2(C)C(OC[C@]3(C)OC4(CO)OC(C)(C3(C)O)[C@@]4(C)O)C(CO)(O[C@@]1(C)COC(=O)CCCCC1SC[C@@H]3NC(=O)N[C@H]13)[C@H]2O
• InChI: InChI=1S/C34H55N3O13S/c1-18(40)37-29(5)26(2,16-46-21(41)12-10-9-11-20-22-19(13-51-20)35-25(43)36-22)48-33(14-38)23(42)28(29,4)24(33)47-17-27(3)30(6,44)32(8)31(7,45)34(15-39,49-27)50-32/h19-20,22-24,38-39,42,44-45H,9-17H2,1-8H3,(H,37,40)(H2,35,36,43)/t19-,20?,22-,23-,24?,26-,27-,28?,29?,30?,31+,32?,33?,34?/m0/s1
• InChIKey: QPGJFVIRZJSLGP-RFYCHJKLSA-N
• XLogP: -0.80
• TPSA: 234.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	745.89
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The IUPAC name of [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate (CID 146406457) is [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 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 [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The canonical SMILES for [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is CC(=O)NC1(C)C2(C)C(OC[C@]3(C)OC4(CO)OC(C)(C3(C)O)[C@@]4(C)O)C(CO)(O[C@@]1(C)COC(=O)CCCCC1SC[C@@H]3NC(=O)N[C@H]13)[C@H]2O.

What is the InChIKey of [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

The InChIKey is QPGJFVIRZJSLGP-RFYCHJKLSA-N. The full InChI is InChI=1S/C34H55N3O13S/c1-18(40)37-29(5)26(2,16-46-21(41)12-10-9-11-20-22-19(13-51-20)35-25(43)36-22)48-33(14-38)23(42)28(29,4)24(33)47-17-27(3)30(6,44)32(8)31(7,45)34(15-39,49-27)50-32/h19-20,22-24,38-39,42,44-45H,9-17H2,1-8H3,(H,37,40)(H2,35,36,43)/t19-,20?,22-,23-,24?,26-,27-,28?,29?,30?,31+,32?,33?,34?/m0/s1.

What are the key properties of [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate?

[(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate has a molecular weight of 745.89 g/mol, XLogP of -0.80, 13 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,7S)-4-acetamido-6-[[(3S,7R)-4,7-dihydroxy-1-(hydroxymethyl)-3,4,5,7-tetramethyl-2,6-dioxabicyclo[3.1.1]heptan-3-yl]methoxy]-7-hydroxy-1-(hydroxymethyl)-3,4,5-trimethyl-2-oxabicyclo[3.1.1]heptan-3-yl]methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate is sourced from PubChem (CID 146406457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).