N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

C41H58IN5O11 — CID 89142575

About N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide

N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (PubChem CID 89142575) has the molecular formula C41H58IN5O11 and a molecular weight of 923.84 g/mol. Its IUPAC name is N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• PubChem CID: 89142575
• Molecular Formula: C41H58IN5O11
• Molecular Weight: 923.84 g/mol
• Exact Mass: 923.32
• IUPAC Name: N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide
• SMILES: CC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4ccno4)cn3)CC[C@@H]([C@H](O)[C@@H](I)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C
• InChI: InChI=1S/C41H58IN5O11/c1-21-17-41(7)37(56-40-36(51)31(47(8)9)16-22(2)55-40)24(4)34(49)25(5)39(52)57-38(42)35(50)30(23(3)33(21)45-26(6)48)13-12-29(19-53-41)46-54-20-28-11-10-27(18-43-28)32-14-15-44-58-32/h10-11,14-15,18,21-25,30-31,35-38,40,50-51H,12-13,16-17,19-20H2,1-9H3/b45-33+,46-29+/t21-,22-,23-,24+,25-,30-,31+,35+,36-,37-,38+,40+,41-/m1/s1
• InChIKey: JJHZNZFOPOWVRW-HUAFPBDFSA-N
• XLogP: 4.78
• TPSA: 204.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.84
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The IUPAC name of N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide (CID 89142575) is N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide.

What is the SMILES notation for N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The canonical SMILES for N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is CC(=O)/N=C1\[C@H](C)C[C@@]2(C)OC/C(=N/OCc3ccc(-c4ccno4)cn3)CC[C@@H]([C@H](O)[C@@H](I)OC(=O)[C@H](C)C(=O)[C@H](C)[C@H]2O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@H]1C.

What is the InChIKey of N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

The InChIKey is JJHZNZFOPOWVRW-HUAFPBDFSA-N. The full InChI is InChI=1S/C41H58IN5O11/c1-21-17-41(7)37(56-40-36(51)31(47(8)9)16-22(2)55-40)24(4)34(49)25(5)39(52)57-38(42)35(50)30(23(3)33(21)45-26(6)48)13-12-29(19-53-41)46-54-20-28-11-10-27(18-43-28)32-14-15-44-58-32/h10-11,14-15,18,21-25,30-31,35-38,40,50-51H,12-13,16-17,19-20H2,1-9H3/b45-33+,46-29+/t21-,22-,23-,24+,25-,30-,31+,35+,36-,37-,38+,40+,41-/m1/s1.

What are the key properties of N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide?

N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide has a molecular weight of 923.84 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-hydroxy-3-iodo-6,8,10,16,18-pentamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4,11-dioxabicyclo[8.5.4]nonadecan-17-ylidene]acetamide is sourced from PubChem (CID 89142575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).