(2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

C61H95FN8O25S — CID 46893590

About (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

(2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (PubChem CID 46893590) has the molecular formula C61H95FN8O25S and a molecular weight of 1391.53 g/mol. Its IUPAC name is (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
• PubChem CID: 46893590
• Molecular Formula: C61H95FN8O25S
• Molecular Weight: 1391.53 g/mol
• Exact Mass: 1390.61
• IUPAC Name: (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
• SMILES: CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4nc(NC(=O)[C@@H](N)CCC(N)=O)cs4)cn3)CO[C@@H]([C@H]1C)[C@](C)(O)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]2O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C49H73FN8O13S.C12H22O12/c1-12-34-49(9,65)42-27(5)38(56-37(60)13-2)25(3)19-47(7,41(28(6)40(62)48(8,50)46(64)70-34)71-45-39(61)33(58(10)11)18-26(4)69-45)67-22-31(21-66-42)57-68-23-30-15-14-29(20-53-30)44-55-36(24-72-44)54-43(63)32(51)16-17-35(52)59;13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h14-15,20,24-28,32-34,39,41-42,45,61,65H,12-13,16-19,21-23,51H2,1-11H3,(H2,52,59)(H,54,63);3-10,12-20H,1-2H2,(H,21,22)/b56-38+,57-31+;/t25-,26-,27+,28+,32+,33+,34-,39-,41-,42+,45+,47-,48+,49-;3-,4-,5+,6+,7-,8-,9-,10-,12+/m11/s1
• InChIKey: BBAGTAGVWUNHIC-CNSRYFDSSA-N
• XLogP: -2.01
• TPSA: 516.60 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.53
LogP ≤ 5	-2.01
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?

The IUPAC name of (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (CID 46893590) is (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.

What is the SMILES notation for (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?

The canonical SMILES for (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4nc(NC(=O)[C@@H](N)CCC(N)=O)cs4)cn3)CO[C@@H]([C@H]1C)[C@](C)(O)[C@@H](CC)OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@H]2O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O.O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.

What is the InChIKey of (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?

The InChIKey is BBAGTAGVWUNHIC-CNSRYFDSSA-N. The full InChI is InChI=1S/C49H73FN8O13S.C12H22O12/c1-12-34-49(9,65)42-27(5)38(56-37(60)13-2)25(3)19-47(7,41(28(6)40(62)48(8,50)46(64)70-34)71-45-39(61)33(58(10)11)18-26(4)69-45)67-22-31(21-66-42)57-68-23-30-15-14-29(20-53-30)44-55-36(24-72-44)54-43(63)32(51)16-17-35(52)59;13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h14-15,20,24-28,32-34,39,41-42,45,61,65H,12-13,16-19,21-23,51H2,1-11H3,(H2,52,59)(H,54,63);3-10,12-20H,1-2H2,(H,21,22)/b56-38+,57-31+;/t25-,26-,27+,28+,32+,33+,34-,39-,41-,42+,45+,47-,48+,49-;3-,4-,5+,6+,7-,8-,9-,10-,12+/m11/s1.

What are the key properties of (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?

(2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid has a molecular weight of 1391.53 g/mol, XLogP of -2.01, 22 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[2-[6-[[(E)-[(1S,2R,3R,6S,8R,9R,10R,16S,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-17-propanoylimino-4,11,15-trioxabicyclo[8.5.4]nonadecan-13-ylidene]amino]oxymethyl]-3-pyridinyl]-1,3-thiazol-4-yl]pentanediamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 46893590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).