N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

C46H69FN6O9S — CID 89015507

About N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide

N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (PubChem CID 89015507) has the molecular formula C46H69FN6O9S and a molecular weight of 901.16 g/mol. Its IUPAC name is N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
• PubChem CID: 89015507
• Molecular Formula: C46H69FN6O9S
• Molecular Weight: 901.16 g/mol
• Exact Mass: 900.48
• IUPAC Name: N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide
• SMILES: CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)CC/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(C)[C@H]2O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O
• InChI: InChI=1S/C46H69FN6O9S/c1-12-34-46(9,58)32-17-16-30(52-59-23-31-15-14-29(22-49-31)41-50-35(48)24-63-41)18-19-44(7,21-25(3)37(27(32)5)51-36(54)13-2)40(28(6)39(56)45(8,47)43(57)61-34)62-42-38(55)33(53(10)11)20-26(4)60-42/h14-15,22,24-28,32-34,38,40,42,55,58H,12-13,16-21,23,48H2,1-11H3/b51-37+,52-30+/t25-,26-,27-,28?,32-,33+,34-,38-,40-,42+,44-,45+,46+/m1/s1
• InChIKey: SBDVCTWCGCYADP-OHAQTGLYSA-N
• XLogP: 6.73
• TPSA: 208.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.16
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The IUPAC name of N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide (CID 89015507) is N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide.

What is the SMILES notation for N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The canonical SMILES for N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is CCC(=O)/N=C1\[C@H](C)C[C@@]2(C)CC/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(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,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

The InChIKey is SBDVCTWCGCYADP-OHAQTGLYSA-N. The full InChI is InChI=1S/C46H69FN6O9S/c1-12-34-46(9,58)32-17-16-30(52-59-23-31-15-14-29(22-49-31)41-50-35(48)24-63-41)18-19-44(7,21-25(3)37(27(32)5)51-36(54)13-2)40(28(6)39(56)45(8,47)43(57)61-34)62-42-38(55)33(53(10)11)20-26(4)60-42/h14-15,22,24-28,32-34,38,40,42,55,58H,12-13,16-21,23,48H2,1-11H3/b51-37+,52-30+/t25-,26-,27-,28?,32-,33+,34-,38-,40-,42+,44-,45+,46+/m1/s1.

What are the key properties of N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide?

N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide has a molecular weight of 901.16 g/mol, XLogP of 6.73, 9 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3R,6S,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-oxabicyclo[8.5.4]nonadecan-17-ylidene]propanamide is sourced from PubChem (CID 89015507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).