[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate

C32H42N2O9S — CID 44521039

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate (PubChem CID 44521039) has the molecular formula C32H42N2O9S and a molecular weight of 630.76 g/mol. Its IUPAC name is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 44521039
• Molecular Formula: C32H42N2O9S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.26
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc2c(c1)OCC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
• InChI: InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3-/t25-,26-,27+,29-,31+/m0/s1
• InChIKey: ZQJBDIZBNGQJDT-ZMJCUMBHSA-N
• XLogP: 3.65
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
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] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate?

The IUPAC name of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate (CID 44521039) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate.

What is the SMILES notation for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate?

The canonical SMILES for [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate is COc1ccc2c(c1)OCC/C=C\CCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O.

What is the InChIKey of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate?

The InChIKey is ZQJBDIZBNGQJDT-ZMJCUMBHSA-N. The full InChI is InChI=1S/C32H42N2O9S/c1-39-24-13-14-30-28(20-24)40-17-10-5-3-2-4-9-16-34(44(30,37)38)21-27(35)26(19-23-11-7-6-8-12-23)33-32(36)43-29-22-42-31-25(29)15-18-41-31/h3,5-8,11-14,20,25-27,29,31,35H,2,4,9-10,15-19,21-22H2,1H3,(H,33,36)/b5-3-/t25-,26-,27+,29-,31+/m0/s1.

What are the key properties of [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate?

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 630.76 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 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] N-[(2S,3R)-3-hydroxy-4-[(8Z)-15-methoxy-2,2-dioxo-12-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),8,14,16-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44521039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).