(2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

C62H99FN8O24S — CID 46893329

About (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

(2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (PubChem CID 46893329) has the molecular formula C62H99FN8O24S and a molecular weight of 1391.57 g/mol. Its IUPAC name is (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
• PubChem CID: 46893329
• Molecular Formula: C62H99FN8O24S
• Molecular Weight: 1391.57 g/mol
• Exact Mass: 1390.65
• IUPAC Name: (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,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)CCCCN)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/C50H77FN8O12S.C12H22O12/c1-12-36-50(9,65)43-29(5)39(57-38(60)13-2)27(3)21-48(7,42(30(6)41(62)49(8,51)47(64)70-36)71-46-40(61)35(59(10)11)20-28(4)69-46)67-24-33(23-66-43)58-68-25-32-18-17-31(22-54-32)45-56-37(26-72-45)55-44(63)34(53)16-14-15-19-52;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/h17-18,22,26-30,34-36,40,42-43,46,61,65H,12-16,19-21,23-25,52-53H2,1-11H3,(H,55,63);3-10,12-20H,1-2H2,(H,21,22)/b57-39+,58-33+;/t27-,28-,29+,30+,34+,35+,36-,40-,42-,43+,46+,48-,49+,50-;3-,4-,5+,6+,7-,8-,9-,10-,12-/m11/s1
• InChIKey: DRHFOAXSJREIKF-IWYWDOPNSA-N
• XLogP: -1.15
• TPSA: 499.53 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1391.57
LogP ≤ 5	-1.15
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?

The IUPAC name of (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid (CID 46893329) is (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid.

What is the SMILES notation for (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?

The canonical SMILES for (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,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)CCCCN)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)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?

The InChIKey is DRHFOAXSJREIKF-IWYWDOPNSA-N. The full InChI is InChI=1S/C50H77FN8O12S.C12H22O12/c1-12-36-50(9,65)43-29(5)39(57-38(60)13-2)27(3)21-48(7,42(30(6)41(62)49(8,51)47(64)70-36)71-46-40(61)35(59(10)11)20-28(4)69-46)67-24-33(23-66-43)58-68-25-32-18-17-31(22-54-32)45-56-37(26-72-45)55-44(63)34(53)16-14-15-19-52;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/h17-18,22,26-30,34-36,40,42-43,46,61,65H,12-16,19-21,23-25,52-53H2,1-11H3,(H,55,63);3-10,12-20H,1-2H2,(H,21,22)/b57-39+,58-33+;/t27-,28-,29+,30+,34+,35+,36-,40-,42-,43+,46+,48-,49+,50-;3-,4-,5+,6+,7-,8-,9-,10-,12-/m11/s1.

What are the key properties of (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid?

(2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid has a molecular weight of 1391.57 g/mol, XLogP of -1.15, 23 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-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]hexanamide;(2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid is sourced from PubChem (CID 46893329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).