N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

C45H67FN6O10S — CID 89044346

About N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (PubChem CID 89044346) has the molecular formula C45H67FN6O10S and a molecular weight of 903.13 g/mol. Its IUPAC name is N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.

Molecular Properties

• Compound Name: N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
• PubChem CID: 89044346
• Molecular Formula: C45H67FN6O10S
• Molecular Weight: 903.13 g/mol
• Exact Mass: 902.46
• IUPAC Name: N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
• SMILES: CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4nc(N)cs4)cn3)CC[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
• InChI: InChI=1S/C45H67FN6O10S/c1-12-33-45(9,57)31-17-16-30(51-59-22-29-15-14-28(20-48-29)40-49-34(47)23-63-40)21-58-43(7,19-24(3)36(26(31)5)50-35(53)13-2)39(27(6)38(55)44(8,46)42(56)61-33)62-41-37(54)32(52(10)11)18-25(4)60-41/h14-15,20,23-27,31-33,37,39,41,54,57H,12-13,16-19,21-22,47H2,1-11H3/b50-36+,51-30+/t24-,25-,26-,27+,31-,32+,33-,37-,39-,41+,43-,44+,45?/m1/s1
• InChIKey: GLFUOJINWRYVDP-YHBICAIRSA-N
• XLogP: 5.72
• TPSA: 217.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	903.13
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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 N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The IUPAC name of N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (CID 89044346) is N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.

What is the SMILES notation for N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The canonical SMILES for N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4nc(N)cs4)cn3)CC[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.

What is the InChIKey of N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The InChIKey is GLFUOJINWRYVDP-YHBICAIRSA-N. The full InChI is InChI=1S/C45H67FN6O10S/c1-12-33-45(9,57)31-17-16-30(51-59-22-29-15-14-28(20-48-29)40-49-34(47)23-63-40)21-58-43(7,19-24(3)36(26(31)5)50-35(53)13-2)39(27(6)38(55)44(8,46)42(56)61-33)62-41-37(54)32(52(10)11)18-25(4)60-41/h14-15,20,23-27,31-33,37,39,41,54,57H,12-13,16-19,21-22,47H2,1-11H3/b50-36+,51-30+/t24-,25-,26-,27+,31-,32+,33-,37-,39-,41+,43-,44+,45?/m1/s1.

What are the key properties of N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide has a molecular weight of 903.13 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,3R,6S,8R,9R,10R,13E,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-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is sourced from PubChem (CID 89044346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).