[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate

C33H43NO9S — CID 161472722

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate (PubChem CID 161472722) has the molecular formula C33H43NO9S and a molecular weight of 629.77 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate
• PubChem CID: 161472722
• Molecular Formula: C33H43NO9S
• Molecular Weight: 629.77 g/mol
• Exact Mass: 629.27
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate
• SMILES: COc1ccc2c(c1)COC/C=C/CCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)Cc1ccccc1)S2(=O)=O
• InChI: InChI=1S/C33H43NO9S/c1-39-27-12-13-31-26(19-27)22-40-16-9-4-2-3-8-15-34(44(31,37)38)21-29(35)25(18-24-10-6-5-7-11-24)20-32(36)43-30-23-42-33-28(30)14-17-41-33/h4-7,9-13,19,25,28-30,33,35H,2-3,8,14-18,20-23H2,1H3/b9-4+/t25-,28+,29-,30+,33-/m1/s1
• InChIKey: HCNNAHMSULJGPH-DPKJXVKJSA-N
• XLogP: 3.86
• TPSA: 120.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.77
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate (CID 161472722) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate is COc1ccc2c(c1)COC/C=C/CCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)Cc1ccccc1)S2(=O)=O.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate?

The InChIKey is HCNNAHMSULJGPH-DPKJXVKJSA-N. The full InChI is InChI=1S/C33H43NO9S/c1-39-27-12-13-31-26(19-27)22-40-16-9-4-2-3-8-15-34(44(31,37)38)21-29(35)25(18-24-10-6-5-7-11-24)20-32(36)43-30-23-42-33-28(30)14-17-41-33/h4-7,9-13,19,25,28-30,33,35H,2-3,8,14-18,20-23H2,1H3/b9-4+/t25-,28+,29-,30+,33-/m1/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate has a molecular weight of 629.77 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(8E)-15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]pentanoate is sourced from PubChem (CID 161472722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).