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

C33H44F2N2O9S — CID 146630574

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

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate (PubChem CID 146630574) has the molecular formula C33H44F2N2O9S and a molecular weight of 682.78 g/mol. Its IUPAC name is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate
• PubChem CID: 146630574
• Molecular Formula: C33H44F2N2O9S
• Molecular Weight: 682.78 g/mol
• Exact Mass: 682.27
• IUPAC Name: [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate
• SMILES: COc1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CCO[C@H]3OCC[C@H]31)S2(=O)=O
• InChI: InChI=1S/C33H44F2N2O9S/c1-42-26-7-8-31-23(18-26)21-43-12-6-4-2-3-5-11-37(47(31,40)41)20-29(38)28(17-22-15-24(34)19-25(35)16-22)36-33(39)46-30-10-14-45-32-27(30)9-13-44-32/h7-8,15-16,18-19,27-30,32,38H,2-6,9-14,17,20-21H2,1H3,(H,36,39)/t27-,28-,29+,30-,32+/m0/s1
• InChIKey: OHBOVUYJCVVGTC-QOJCGITLSA-N
• XLogP: 4.29
• TPSA: 132.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.78
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate?

The IUPAC name of [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate (CID 146630574) is [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate.

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

The canonical SMILES for [(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate is COc1ccc2c(c1)COCCCCCCCN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)O[C@H]1CCO[C@H]3OCC[C@H]31)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] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate?

The InChIKey is OHBOVUYJCVVGTC-QOJCGITLSA-N. The full InChI is InChI=1S/C33H44F2N2O9S/c1-42-26-7-8-31-23(18-26)21-43-12-6-4-2-3-5-11-37(47(31,40)41)20-29(38)28(17-22-15-24(34)19-25(35)16-22)36-33(39)46-30-10-14-45-32-27(30)9-13-44-32/h7-8,15-16,18-19,27-30,32,38H,2-6,9-14,17,20-21H2,1H3,(H,36,39)/t27-,28-,29+,30-,32+/m0/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] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate?

[(3aS,4S,7aR)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-4-yl] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate has a molecular weight of 682.78 g/mol, XLogP of 4.29, 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] N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(15-methoxy-2,2-dioxo-11-oxa-2λ6-thia-3-azabicyclo[11.4.0]heptadeca-1(13),14,16-trien-3-yl)butan-2-yl]carbamate is sourced from PubChem (CID 146630574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).