(1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione

C40H58FN5O11S — CID 76902472

About (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione

(1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione (PubChem CID 76902472) has the molecular formula C40H58FN5O11S and a molecular weight of 835.99 g/mol. Its IUPAC name is (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione.

Molecular Properties

• Compound Name: (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
• PubChem CID: 76902472
• Molecular Formula: C40H58FN5O11S
• Molecular Weight: 835.99 g/mol
• Exact Mass: 835.38
• IUPAC Name: (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione
• SMILES: CC[C@H]1OC(=O)[C@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]2C[C@@H](C)C(=O)[C@H](C)[C@H](OC/C(=N\OCc3ccc(-c4nc(N)cs4)cn3)CO2)[C@]1(C)O
• InChI: InChI=1S/C40H58FN5O11S/c1-10-29-40(7,51)35-22(4)31(47)20(2)13-28(52-16-26(17-53-35)45-54-18-25-12-11-24(15-43-25)36-44-30(42)19-58-36)33(23(5)34(49)39(6,41)38(50)56-29)57-37-32(48)27(46(8)9)14-21(3)55-37/h11-12,15,19-23,27-29,32-33,35,37,48,51H,10,13-14,16-18,42H2,1-9H3/b45-26-/t20-,21-,22+,23-,27+,28-,29-,32-,33-,35+,37+,39-,40-/m1/s1
• InChIKey: HRSISUOQJYAFSG-XXOMXNEUSA-N
• XLogP: 3.51
• TPSA: 214.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.99
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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 (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

The IUPAC name of (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione (CID 76902472) is (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione.

What is the SMILES notation for (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

The canonical SMILES for (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione is CC[C@H]1OC(=O)[C@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]2C[C@@H](C)C(=O)[C@H](C)[C@H](OC/C(=N\OCc3ccc(-c4nc(N)cs4)cn3)CO2)[C@]1(C)O.

What is the InChIKey of (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

The InChIKey is HRSISUOQJYAFSG-XXOMXNEUSA-N. The full InChI is InChI=1S/C40H58FN5O11S/c1-10-29-40(7,51)35-22(4)31(47)20(2)13-28(52-16-26(17-53-35)45-54-18-25-12-11-24(15-43-25)36-44-30(42)19-58-36)33(23(5)34(49)39(6,41)38(50)56-29)57-37-32(48)27(46(8)9)14-21(3)55-37/h11-12,15,19-23,27-29,32-33,35,37,48,51H,10,13-14,16-18,42H2,1-9H3/b45-26-/t20-,21-,22+,23-,27+,28-,29-,32-,33-,35+,37+,39-,40-/m1/s1.

What are the key properties of (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione?

(1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione has a molecular weight of 835.99 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,6R,8R,9R,10R,13Z,16R,18R)-13-[[5-(4-amino-1,3-thiazol-2-yl)-2-pyridinyl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-6-fluoro-2-hydroxy-2,6,8,16,18-pentamethyl-4,11,15-trioxabicyclo[8.5.4]nonadecane-5,7,17-trione is sourced from PubChem (CID 76902472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).