[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate

C35H48N2O9S — CID 44598620

About [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate (PubChem CID 44598620) has the molecular formula C35H48N2O9S and a molecular weight of 672.84 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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
• PubChem CID: 44598620
• Molecular Formula: C35H48N2O9S
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.31
• IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate
• SMILES: COc1ccc2c(c1)OCCCC/C=C\CC(C)(C)CN(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/C35H48N2O9S/c1-35(2)17-10-5-4-6-11-18-43-30-21-26(42-3)14-15-32(30)47(40,41)37(24-35)22-29(38)28(20-25-12-8-7-9-13-25)36-34(39)46-31-23-45-33-27(31)16-19-44-33/h5,7-10,12-15,21,27-29,31,33,38H,4,6,11,16-20,22-24H2,1-3H3,(H,36,39)/b10-5-/t27-,28-,29+,31-,33+/m0/s1
• InChIKey: JNAQVWBXCQQDLX-AOPFMQRNSA-N
• XLogP: 4.68
• 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	672.84
LogP ≤ 5	4.68
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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate (CID 44598620) is [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate is COc1ccc2c(c1)OCCCC/C=C\CC(C)(C)CN(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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate?

The InChIKey is JNAQVWBXCQQDLX-AOPFMQRNSA-N. The full InChI is InChI=1S/C35H48N2O9S/c1-35(2)17-10-5-4-6-11-18-43-30-21-26(42-3)14-15-32(30)47(40,41)37(24-35)22-29(38)28(20-25-12-8-7-9-13-25)36-34(39)46-31-23-45-33-27(31)16-19-44-33/h5,7-10,12-15,21,27-29,31,33,38H,4,6,11,16-20,22-24H2,1-3H3,(H,36,39)/b10-5-/t27-,28-,29+,31-,33+/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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate has a molecular weight of 672.84 g/mol, XLogP of 4.68, 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-[(7Z)-16-methoxy-5,5-dimethyl-2,2-dioxo-13-oxa-2λ6-thia-3-azabicyclo[12.4.0]octadeca-1(14),7,15,17-tetraen-3-yl]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 44598620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).