(1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione

C45H71N5O10S — CID 11228312

About (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione

(1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (PubChem CID 11228312) has the molecular formula C45H71N5O10S and a molecular weight of 874.15 g/mol. Its IUPAC name is (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.

Molecular Properties

• Compound Name: (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
• PubChem CID: 11228312
• Molecular Formula: C45H71N5O10S
• Molecular Weight: 874.15 g/mol
• Exact Mass: 873.49
• IUPAC Name: (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
• SMILES: CCCN1C[C@H](C)[C@H]2OC/C(=N\OCc3ccc(-c4cccc(N)n4)s3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O
• InChI: InChI=1S/C45H71N5O10S/c1-12-19-50-22-26(3)40-45(9,54)36(13-2)59-42(53)30(7)38(51)29(6)41(60-43-39(52)34(49(10)11)20-28(5)58-43)44(8,21-27(50)4)56-24-31(23-55-40)48-57-25-32-17-18-35(61-32)33-15-14-16-37(46)47-33/h14-18,26-30,34,36,39-41,43,52,54H,12-13,19-25H2,1-11H3,(H2,46,47)/b48-31+/t26-,27+,28+,29-,30+,34-,36+,39+,40+,41+,43-,44+,45+/m0/s1
• InChIKey: QOCZDVOMSVJHGZ-WJPZHNCZSA-N
• XLogP: 5.30
• TPSA: 187.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.15
LogP ≤ 5	5.30
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 (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The IUPAC name of (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (CID 11228312) is (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.

What is the SMILES notation for (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The canonical SMILES for (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione is CCCN1C[C@H](C)[C@H]2OC/C(=N\OCc3ccc(-c4cccc(N)n4)s3)CO[C@](C)(C[C@H]1C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CC)[C@@]2(C)O.

What is the InChIKey of (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The InChIKey is QOCZDVOMSVJHGZ-WJPZHNCZSA-N. The full InChI is InChI=1S/C45H71N5O10S/c1-12-19-50-22-26(3)40-45(9,54)36(13-2)59-42(53)30(7)38(51)29(6)41(60-43-39(52)34(49(10)11)20-28(5)58-43)44(8,21-27(50)4)56-24-31(23-55-40)48-57-25-32-17-18-35(61-32)33-15-14-16-37(46)47-33/h14-18,26-30,34,36,39-41,43,52,54H,12-13,19-25H2,1-11H3,(H2,46,47)/b48-31+/t26-,27+,28+,29-,30+,34-,36+,39+,40+,41+,43-,44+,45+/m0/s1.

What are the key properties of (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

(1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione has a molecular weight of 874.15 g/mol, XLogP of 5.30, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,3R,6R,8R,9R,10R,13E,16S,19R)-13-[[5-(6-amino-2-pyridinyl)thiophen-2-yl]methoxyimino]-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,19-hexamethyl-18-propyl-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione is sourced from PubChem (CID 11228312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).