(1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione

C41H59FIN5O9S — CID 89178776

About (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione

(1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione (PubChem CID 89178776) has the molecular formula C41H59FIN5O9S and a molecular weight of 943.92 g/mol. Its IUPAC name is (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione.

Molecular Properties

• Compound Name: (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione
• PubChem CID: 89178776
• Molecular Formula: C41H59FIN5O9S
• Molecular Weight: 943.92 g/mol
• Exact Mass: 943.31
• IUPAC Name: (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione
• SMILES: C=C1[C@H](C)C[C@@]2(C)OC/C(=N/OCc3csc(-c4cccc(N)n4)n3)CC[C@H]([C@H]1C)C(C)(O)[C@@H](I)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
• InChI: InChI=1S/C41H59FIN5O9S/c1-21-17-39(6)34(56-36-32(49)30(48(9)10)16-22(2)55-36)25(5)33(50)40(7,42)38(51)57-37(43)41(8,52)28(24(4)23(21)3)15-14-26(18-53-39)47-54-19-27-20-58-35(45-27)29-12-11-13-31(44)46-29/h11-13,20-22,24-25,28,30,32,34,36-37,49,52H,3,14-19H2,1-2,4-10H3,(H2,44,46)/b47-26+/t21-,22-,24+,25+,28-,30+,32-,34-,36+,37+,39-,40+,41?/m1/s1
• InChIKey: YUZCQWVCJVFERV-ZIYXLMQHSA-N
• XLogP: 5.88
• TPSA: 188.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.92
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione?

The IUPAC name of (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione (CID 89178776) is (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione.

What is the SMILES notation for (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione?

The canonical SMILES for (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione is C=C1[C@H](C)C[C@@]2(C)OC/C(=N/OCc3csc(-c4cccc(N)n4)n3)CC[C@H]([C@H]1C)C(C)(O)[C@@H](I)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.

What is the InChIKey of (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione?

The InChIKey is YUZCQWVCJVFERV-ZIYXLMQHSA-N. The full InChI is InChI=1S/C41H59FIN5O9S/c1-21-17-39(6)34(56-36-32(49)30(48(9)10)16-22(2)55-36)25(5)33(50)40(7,42)38(51)57-37(43)41(8,52)28(24(4)23(21)3)15-14-26(18-53-39)47-54-19-27-20-58-35(45-27)29-12-11-13-31(44)46-29/h11-13,20-22,24-25,28,30,32,34,36-37,49,52H,3,14-19H2,1-2,4-10H3,(H2,44,46)/b47-26+/t21-,22-,24+,25+,28-,30+,32-,34-,36+,37+,39-,40+,41?/m1/s1.

What are the key properties of (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione?

(1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione has a molecular weight of 943.92 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,6S,8R,9R,10R,13E,16R,18R)-13-[[2-(6-amino-2-pyridinyl)-1,3-thiazol-4-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-fluoro-2-hydroxy-3-iodo-2,6,8,10,16,18-hexamethyl-17-methylidene-4,11-dioxabicyclo[8.5.4]nonadecane-5,7-dione is sourced from PubChem (CID 89178776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).