(1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione

C45H72N6O9 — CID 89178095

About (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione

(1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (PubChem CID 89178095) has the molecular formula C45H72N6O9 and a molecular weight of 841.10 g/mol. Its IUPAC name is (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.

Molecular Properties

• Compound Name: (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
• PubChem CID: 89178095
• Molecular Formula: C45H72N6O9
• Molecular Weight: 841.10 g/mol
• Exact Mass: 840.54
• IUPAC Name: (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
• SMILES: CCCN1C[C@H](C)[C@H]2CC/C(=N\OCc3ccc(-n4cccn4)nc3)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/C45H72N6O9/c1-12-20-50-25-28(3)35-17-16-34(48-57-26-33-15-18-38(46-24-33)51-21-14-19-47-51)27-56-44(8,23-29(50)4)41(60-43-40(53)36(49(10)11)22-30(5)58-43)31(6)39(52)32(7)42(54)59-37(13-2)45(35,9)55/h14-15,18-19,21,24,28-32,35-37,40-41,43,53,55H,12-13,16-17,20,22-23,25-27H2,1-11H3/b48-34+/t28-,29+,30+,31-,32+,35+,36-,37+,40+,41+,43-,44+,45-/m0/s1
• InChIKey: QGLJTAGKOGVFAG-LYWMPDLOSA-N
• XLogP: 5.19
• TPSA: 170.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.10
LogP ≤ 5	5.19
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 (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The IUPAC name of (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (CID 89178095) is (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.

What is the SMILES notation for (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The canonical SMILES for (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione is CCCN1C[C@H](C)[C@H]2CC/C(=N\OCc3ccc(-n4cccn4)nc3)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,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The InChIKey is QGLJTAGKOGVFAG-LYWMPDLOSA-N. The full InChI is InChI=1S/C45H72N6O9/c1-12-20-50-25-28(3)35-17-16-34(48-57-26-33-15-18-38(46-24-33)51-21-14-19-47-51)27-56-44(8,23-29(50)4)41(60-43-40(53)36(49(10)11)22-30(5)58-43)31(6)39(52)32(7)42(54)59-37(13-2)45(35,9)55/h14-15,18-19,21,24,28-32,35-37,40-41,43,53,55H,12-13,16-17,20,22-23,25-27H2,1-11H3/b48-34+/t28-,29+,30+,31-,32+,35+,36-,37+,40+,41+,43-,44+,45-/m0/s1.

What are the key properties of (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

(1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione has a molecular weight of 841.10 g/mol, XLogP of 5.19, 10 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,6R,8R,9R,10R,13E,16R,19R)-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-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11-dioxa-18-azabicyclo[8.5.5]icosane-5,7-dione is sourced from PubChem (CID 89178095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).