(6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane

C72H108F2N8O22 — CID 161079467

About (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane

(6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane (PubChem CID 161079467) has the molecular formula C72H108F2N8O22 and a molecular weight of 1475.69 g/mol. Its IUPAC name is (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane.

Molecular Properties

• Compound Name: (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane
• PubChem CID: 161079467
• Molecular Formula: C72H108F2N8O22
• Molecular Weight: 1475.69 g/mol
• Exact Mass: 1474.75
• IUPAC Name: (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane
• SMILES: C.C.CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@@H]4C(NC(=O)OCc5ccccc5)C[C@@H](NC(=O)OCc5ccccc5)C(OC(=O)c5ccccc5)[C@H]4F)OC3C3OC(=O)N(C)C23)C(C)C[C@@H]1C.CNC1C(O[C@H]2OC(CO)[C@@H](N)CC2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3F)OC2C1O
• InChI: InChI=1S/C49H60FN3O13.C21H40FN5O9.2CH4/c1-6-35-27(2)22-28(3)44(60-35)66-46-38-42(65-49(57)53(38)5)41-36(61-46)23-29(4)45(64-41)63-40-34(52-48(56)59-26-31-18-12-8-13-19-31)24-33(51-47(55)58-25-30-16-10-7-11-17-30)39(37(40)50)62-43(54)32-20-14-9-15-21-32;1-27-14-16(31)18-11(32-21(14)36-20-10(29)3-6(23)12(5-28)33-20)4-9(26)19(35-18)34-17-8(25)2-7(24)15(30)13(17)22;;/h7-21,27-29,33-42,44-46H,6,22-26H2,1-5H3,(H,51,55)(H,52,56);6-21,27-31H,2-5,23-26H2,1H3;2*1H4/t27-,28?,29?,33+,34?,35?,36-,37+,38?,39?,40+,41?,42?,44+,45-,46?;6-,7+,8?,9?,10?,11-,12?,13+,14?,15?,16?,17+,18?,19-,20+,21?;;/m00../s1
• InChIKey: UFSJXOAEAVWWCU-OCJURQNCSA-N
• XLogP: 3.37
• TPSA: 421.83 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.69
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane?

The IUPAC name of (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane (CID 161079467) is (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane.

What is the SMILES notation for (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane?

The canonical SMILES for (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane is C.C.CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@@H]4C(NC(=O)OCc5ccccc5)C[C@@H](NC(=O)OCc5ccccc5)C(OC(=O)c5ccccc5)[C@H]4F)OC3C3OC(=O)N(C)C23)C(C)C[C@@H]1C.CNC1C(O[C@H]2OC(CO)[C@@H](N)CC2O)O[C@H]2CC(N)[C@@H](O[C@@H]3C(N)C[C@@H](N)C(O)[C@H]3F)OC2C1O.

What is the InChIKey of (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane?

The InChIKey is UFSJXOAEAVWWCU-OCJURQNCSA-N. The full InChI is InChI=1S/C49H60FN3O13.C21H40FN5O9.2CH4/c1-6-35-27(2)22-28(3)44(60-35)66-46-38-42(65-49(57)53(38)5)41-36(61-46)23-29(4)45(64-41)63-40-34(52-48(56)59-26-31-18-12-8-13-19-31)24-33(51-47(55)58-25-30-16-10-7-11-17-30)39(37(40)50)62-43(54)32-20-14-9-15-21-32;1-27-14-16(31)18-11(32-21(14)36-20-10(29)3-6(23)12(5-28)33-20)4-9(26)19(35-18)34-17-8(25)2-7(24)15(30)13(17)22;;/h7-21,27-29,33-42,44-46H,6,22-26H2,1-5H3,(H,51,55)(H,52,56);6-21,27-31H,2-5,23-26H2,1H3;2*1H4/t27-,28?,29?,33+,34?,35?,36-,37+,38?,39?,40+,41?,42?,44+,45-,46?;6-,7+,8?,9?,10?,11-,12?,13+,14?,15?,16?,17+,18?,19-,20+,21?;;/m00../s1.

What are the key properties of (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane?

(6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane has a molecular weight of 1475.69 g/mol, XLogP of 3.37, 19 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1R,2R,4R)-4,6-diamino-2-fluoro-3-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-3-[[(9S,12R)-7-[(2R,5S)-6-ethyl-3,5-dimethyloxan-2-yl]oxy-5,11-dimethyl-4-oxo-3,8,13-trioxa-5-azatricyclo[7.4.0.02,6]tridecan-12-yl]oxy]-2-fluoro-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane is sourced from PubChem (CID 161079467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).