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

C46H69N5O11 — CID 172932174

About [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 172932174) has the molecular formula C46H69N5O11 and a molecular weight of 868.08 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 172932174
• Molecular Formula: C46H69N5O11
• Molecular Weight: 868.08 g/mol
• Exact Mass: 867.50
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-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/OCc3ccc4oc(N)nc4c3)CC[C@H]([C@@H](C)/C(=N\C(C)=O)[C@H](C)C2)[C@]1(C)O
• InChI: InChI=1S/C46H69N5O11/c1-13-37-46(10,56)33-16-15-32(50-57-23-31-14-17-36-34(21-31)49-44(47)60-36)18-19-45(9,22-24(2)38(26(33)4)48-29(7)52)41(27(5)39(54)28(6)42(55)61-37)62-43-40(59-30(8)53)35(51(11)12)20-25(3)58-43/h14,17,21,24-28,33,35,37,40-41,43,56H,13,15-16,18-20,22-23H2,1-12H3,(H2,47,49)/b48-38-,50-32+/t24-,25-,26-,27+,28-,33-,35+,37-,40-,41-,43+,45-,46+/m1/s1
• InChIKey: SIXLQOSCPCNLIR-NXEWNKGDSA-N
• XLogP: 6.44
• TPSA: 214.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.08
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 172932174) is [(2S,3R,4S,6R)-2-[[(1R,2S,3R,6R,8R,9R,10R,13E,16R,18R)-17-acetylimino-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-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/OCc3ccc4oc(N)nc4c3)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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is SIXLQOSCPCNLIR-NXEWNKGDSA-N. The full InChI is InChI=1S/C46H69N5O11/c1-13-37-46(10,56)33-16-15-32(50-57-23-31-14-17-36-34(21-31)49-44(47)60-36)18-19-45(9,22-24(2)38(26(33)4)48-29(7)52)41(27(5)39(54)28(6)42(55)61-37)62-43-40(59-30(8)53)35(51(11)12)20-25(3)58-43/h14,17,21,24-28,33,35,37,40-41,43,56H,13,15-16,18-20,22-23H2,1-12H3,(H2,47,49)/b48-38-,50-32+/t24-,25-,26-,27+,28-,33-,35+,37-,40-,41-,43+,45-,46+/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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 868.08 g/mol, XLogP of 6.44, 8 rotatable bonds, 2 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-13-[(2-amino-1,3-benzoxazol-5-yl)methoxyimino]-3-ethyl-2-hydroxy-2,6,8,10,16,18-hexamethyl-5,7-dioxo-4-oxabicyclo[8.5.4]nonadecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 172932174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).