ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate

C33H47N3O10S — CID 91125950

About ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate

ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate (PubChem CID 91125950) has the molecular formula C33H47N3O10S and a molecular weight of 677.82 g/mol. Its IUPAC name is ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate
• PubChem CID: 91125950
• Molecular Formula: C33H47N3O10S
• Molecular Weight: 677.82 g/mol
• Exact Mass: 677.30
• IUPAC Name: ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate
• SMILES: CCOC(=O)NCCC(C)(C)CC[C@@H](O)[C@@](Cc1ccccc1)(NC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21)NS(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C33H47N3O10S/c1-5-43-30(38)34-19-18-32(2,3)17-15-28(37)33(21-23-9-7-6-8-10-23,36-47(40,41)25-13-11-24(42-4)12-14-25)35-31(39)46-27-22-45-29-26(27)16-20-44-29/h6-14,26-29,36-37H,5,15-22H2,1-4H3,(H,34,38)(H,35,39)/t26-,27-,28-,29+,33+/m1/s1
• InChIKey: PJAIFOZZSXFYGA-LBULEFPHSA-N
• XLogP: 3.70
• TPSA: 170.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.82
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate?

The IUPAC name of ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate (CID 91125950) is ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate.

What is the SMILES notation for ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate?

The canonical SMILES for ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate is CCOC(=O)NCCC(C)(C)CC[C@@H](O)[C@@](Cc1ccccc1)(NC(=O)O[C@@H]1CO[C@@H]2OCC[C@@H]21)NS(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate?

The InChIKey is PJAIFOZZSXFYGA-LBULEFPHSA-N. The full InChI is InChI=1S/C33H47N3O10S/c1-5-43-30(38)34-19-18-32(2,3)17-15-28(37)33(21-23-9-7-6-8-10-23,36-47(40,41)25-13-11-24(42-4)12-14-25)35-31(39)46-27-22-45-29-26(27)16-20-44-29/h6-14,26-29,36-37H,5,15-22H2,1-4H3,(H,34,38)(H,35,39)/t26-,27-,28-,29+,33+/m1/s1.

What are the key properties of ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate?

ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate has a molecular weight of 677.82 g/mol, XLogP of 3.70, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(6R,7S)-7-[[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-6-hydroxy-7-[(4-methoxyphenyl)sulfonylamino]-3,3-dimethyl-8-phenyloctyl]carbamate is sourced from PubChem (CID 91125950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).