[(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C47H69N5O11 — CID 89142571

About [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 89142571) has the molecular formula C47H69N5O11 and a molecular weight of 880.09 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 89142571
• Molecular Formula: C47H69N5O11
• Molecular Weight: 880.09 g/mol
• Exact Mass: 879.50
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@]2(C)CC/C(=N/OCc3ccc(-c4ccno4)cn3)CC[C@H]([C@@H](C)/C(=N/C(C)=O)[C@H](C)C2)[C@]1(C)O
• InChI: InChI=1S/C47H69N5O11/c1-13-39-47(10,57)36-17-16-34(51-58-25-35-15-14-33(24-48-35)38-19-21-49-63-38)18-20-46(9,23-26(2)40(28(36)4)50-31(7)53)43(29(5)41(55)30(6)44(56)61-39)62-45-42(60-32(8)54)37(52(11)12)22-27(3)59-45/h14-15,19,21,24,26-30,36-37,39,42-43,45,57H,13,16-18,20,22-23,25H2,1-12H3/b50-40+,51-34+/t26-,27-,28-,29+,30-,36-,37+,39-,42-,43-,45+,46-,47+/m1/s1
• InChIKey: MCHQUUUKOAQSDX-JLPOCQGWSA-N
• XLogP: 6.77
• TPSA: 201.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.09
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
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 [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 89142571) is [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@]2(C)CC/C(=N/OCc3ccc(-c4ccno4)cn3)CC[C@H]([C@@H](C)/C(=N/C(C)=O)[C@H](C)C2)[C@]1(C)O.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is MCHQUUUKOAQSDX-JLPOCQGWSA-N. The full InChI is InChI=1S/C47H69N5O11/c1-13-39-47(10,57)36-17-16-34(51-58-25-35-15-14-33(24-48-35)38-19-21-49-63-38)18-20-46(9,23-26(2)40(28(36)4)50-31(7)53)43(29(5)41(55)30(6)44(56)61-39)62-45-42(60-32(8)54)37(52(11)12)22-27(3)59-45/h14-15,19,21,24,26-30,36-37,39,42-43,45,57H,13,16-18,20,22-23,25H2,1-12H3/b50-40+,51-34+/t26-,27-,28-,29+,30-,36-,37+,39-,42-,43-,45+,46-,47+/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 880.09 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-13-[[5-(1,2-oxazol-5-yl)-2-pyridinyl]methoxyimino]-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 89142571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).