[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate

C33H46N2O8S — CID 160641748

About [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate (PubChem CID 160641748) has the molecular formula C33H46N2O8S and a molecular weight of 630.80 g/mol. Its IUPAC name is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate.

Molecular Properties

• Compound Name: [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate
• PubChem CID: 160641748
• Molecular Formula: C33H46N2O8S
• Molecular Weight: 630.80 g/mol
• Exact Mass: 630.30
• IUPAC Name: [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate
• SMILES: Nc1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]3OCC[C@H]31)Cc1ccccc1)S2(=O)=O
• InChI: InChI=1S/C33H46N2O8S/c34-27-11-12-31-26(20-27)23-40-16-8-3-1-2-7-15-35(44(31,38)39)22-29(36)25(19-24-9-5-4-6-10-24)21-32(37)43-30-14-18-42-33-28(30)13-17-41-33/h4-6,9-12,20,25,28-30,33,36H,1-3,7-8,13-19,21-23,34H2/t25-,28+,29-,30+,33-/m1/s1
• InChIKey: NZXIRHXWXWDFSR-VLXXNAHLSA-N
• XLogP: 4.04
• TPSA: 137.62 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	630.80
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate?

The IUPAC name of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate (CID 160641748) is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate.

What is the SMILES notation for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate?

The canonical SMILES for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate is Nc1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@@H](CC(=O)O[C@H]1CCO[C@H]3OCC[C@H]31)Cc1ccccc1)S2(=O)=O.

What is the InChIKey of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate?

The InChIKey is NZXIRHXWXWDFSR-VLXXNAHLSA-N. The full InChI is InChI=1S/C33H46N2O8S/c34-27-11-12-31-26(20-27)23-40-16-8-3-1-2-7-15-35(44(31,38)39)22-29(36)25(19-24-9-5-4-6-10-24)21-32(37)43-30-14-18-42-33-28(30)13-17-41-33/h4-6,9-12,20,25,28-30,33,36H,1-3,7-8,13-19,21-23,34H2/t25-,28+,29-,30+,33-/m1/s1.

What are the key properties of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate?

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate has a molecular weight of 630.80 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] (3R,4S)-5-(15-amino-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)-3-benzyl-4-hydroxypentanoate is sourced from PubChem (CID 160641748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).