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

C42H66N6O10 — CID 11377840

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

(1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (PubChem CID 11377840) has the molecular formula C42H66N6O10 and a molecular weight of 815.02 g/mol. Its IUPAC name is (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.

Molecular Properties

• Compound Name: (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
• PubChem CID: 11377840
• Molecular Formula: C42H66N6O10
• Molecular Weight: 815.02 g/mol
• Exact Mass: 814.48
• IUPAC Name: (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione
• 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]2O)[C@@]2(C)C[C@@H](C)N(C)C[C@H](C)[C@H](OC/C(=N\OCc3ccc(-n4cccn4)nc3)CO2)[C@]1(C)O
• InChI: InChI=1S/C42H66N6O10/c1-12-33-42(8,52)37-25(2)21-47(11)26(3)19-41(7,54-24-31(23-53-37)45-55-22-30-14-15-34(43-20-30)48-17-13-16-44-48)38(28(5)35(49)29(6)39(51)57-33)58-40-36(50)32(46(9)10)18-27(4)56-40/h13-17,20,25-29,32-33,36-38,40,50,52H,12,18-19,21-24H2,1-11H3/b45-31+/t25-,26+,27+,28-,29+,32-,33+,36+,37-,38+,40-,41+,42+/m0/s1
• InChIKey: IBYMGQGLXSCFLG-NXZSRQLYSA-N
• XLogP: 3.40
• TPSA: 179.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.02
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
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 (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione?

The IUPAC name of (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione (CID 11377840) is (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione.

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

The canonical SMILES for (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione 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]2O)[C@@]2(C)C[C@@H](C)N(C)C[C@H](C)[C@H](OC/C(=N\OCc3ccc(-n4cccn4)nc3)CO2)[C@]1(C)O.

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

The InChIKey is IBYMGQGLXSCFLG-NXZSRQLYSA-N. The full InChI is InChI=1S/C42H66N6O10/c1-12-33-42(8,52)37-25(2)21-47(11)26(3)19-41(7,54-24-31(23-53-37)45-55-22-30-14-15-34(43-20-30)48-17-13-16-44-48)38(28(5)35(49)29(6)39(51)57-33)58-40-36(50)32(46(9)10)18-27(4)56-40/h13-17,20,25-29,32-33,36-38,40,50,52H,12,18-19,21-24H2,1-11H3/b45-31+/t25-,26+,27+,28-,29+,32-,33+,36+,37-,38+,40-,41+,42+/m0/s1.

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

(1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione has a molecular weight of 815.02 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3R,6R,8R,9R,10R,13E,16S,19R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-ethyl-2-hydroxy-2,6,8,10,16,18,19-heptamethyl-13-[(6-pyrazol-1-yl-3-pyridinyl)methoxyimino]-4,11,15-trioxa-18-azabicyclo[8.5.5]icosane-5,7-dione is sourced from PubChem (CID 11377840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).