(6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane

C122H174ClN11O35 — CID 158047632

About (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane

(6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane (PubChem CID 158047632) has the molecular formula C122H174ClN11O35 and a molecular weight of 2390.23 g/mol. Its IUPAC name is (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane.

Molecular Properties

• Compound Name: (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane
• PubChem CID: 158047632
• Molecular Formula: C122H174ClN11O35
• Molecular Weight: 2390.23 g/mol
• Exact Mass: 2388.19
• IUPAC Name: (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane
• SMILES: C.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]4Cl)OC3C3OC(=O)N(C)C23)C(C)C[C@@H]1C.CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@H]4CC(OC(=O)c5ccccc5)[C@H](NC(=O)OCc5ccccc5)CC4NC(=O)OCc4ccccc4)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]3CC(O)[C@H](N)CC3N)OC2C1O
• InChI: InChI=1S/C49H60ClN3O13.C49H61N3O13.C21H41N5O9.3CH4/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;1-6-36-28(2)22-29(3)45(60-36)65-46-40-42(64-49(56)52(40)5)41-39(62-46)23-30(4)44(63-41)61-38-25-37(59-43(53)33-20-14-9-15-21-33)34(50-47(54)57-26-31-16-10-7-11-17-31)24-35(38)51-48(55)58-27-32-18-12-8-13-19-32;1-26-16-17(30)18-14(32-21(16)35-20-12(29)3-9(24)15(6-27)33-20)4-10(25)19(34-18)31-13-5-11(28)7(22)2-8(13)23;;;/h7-21,27-29,33-42,44-46H,6,22-26H2,1-5H3,(H,51,55)(H,52,56);7-21,28-30,34-42,44-46H,6,22-27H2,1-5H3,(H,50,54)(H,51,55);7-21,26-30H,2-6,22-25H2,1H3;3*1H4/t27-,28?,29?,33+,34?,35?,36-,37+,38?,39?,40+,41?,42?,44+,45-,46?;28-,29?,30?,34+,35?,36?,37?,38-,39-,40?,41?,42?,44-,45+,46?;7-,8?,9+,10?,11?,12?,13+,14+,15?,16?,17?,18?,19+,20-,21?;;;/m001.../s1
• InChIKey: FJCIMJSMTPTADA-XMMWEMQRSA-N
• XLogP: 11.41
• TPSA: 600.48 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2390.23
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane?

The IUPAC name of (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane (CID 158047632) is (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane.

What is the SMILES notation for (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane?

The canonical SMILES for (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane is C.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]4Cl)OC3C3OC(=O)N(C)C23)C(C)C[C@@H]1C.CCC1O[C@H](OC2O[C@H]3CC(C)[C@@H](O[C@H]4CC(OC(=O)c5ccccc5)[C@H](NC(=O)OCc5ccccc5)CC4NC(=O)OCc4ccccc4)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]3CC(O)[C@H](N)CC3N)OC2C1O.

What is the InChIKey of (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane?

The InChIKey is FJCIMJSMTPTADA-XMMWEMQRSA-N. The full InChI is InChI=1S/C49H60ClN3O13.C49H61N3O13.C21H41N5O9.3CH4/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;1-6-36-28(2)22-29(3)45(60-36)65-46-40-42(64-49(56)52(40)5)41-39(62-46)23-30(4)44(63-41)61-38-25-37(59-43(53)33-20-14-9-15-21-33)34(50-47(54)57-26-31-16-10-7-11-17-31)24-35(38)51-48(55)58-27-32-18-12-8-13-19-32;1-26-16-17(30)18-14(32-21(16)35-20-12(29)3-9(24)15(6-27)33-20)4-10(25)19(34-18)31-13-5-11(28)7(22)2-8(13)23;;;/h7-21,27-29,33-42,44-46H,6,22-26H2,1-5H3,(H,51,55)(H,52,56);7-21,28-30,34-42,44-46H,6,22-27H2,1-5H3,(H,50,54)(H,51,55);7-21,26-30H,2-6,22-25H2,1H3;3*1H4/t27-,28?,29?,33+,34?,35?,36-,37+,38?,39?,40+,41?,42?,44+,45-,46?;28-,29?,30?,34+,35?,36?,37?,38-,39-,40?,41?,42?,44-,45+,46?;7-,8?,9+,10?,11?,12?,13+,14+,15?,16?,17?,18?,19+,20-,21?;;;/m001.../s1.

What are the key properties of (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane?

(6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane has a molecular weight of 2390.23 g/mol, XLogP of 11.41, 32 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8aS)-7-amino-2-[(2R,5S)-5-amino-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(1S,4R)-2,4-diamino-5-hydroxycyclohexyl]oxy-3-(methylamino)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol;[(2S,3R,6R)-2-chloro-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]-4,6-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;[(2R,5S)-5-[[(9S,12S)-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]-2,4-bis(phenylmethoxycarbonylamino)cyclohexyl] benzoate;methane is sourced from PubChem (CID 158047632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).