(1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione

C41H63N3O11 — CID 11614740

About (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione

(1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione (PubChem CID 11614740) has the molecular formula C41H63N3O11 and a molecular weight of 773.96 g/mol. Its IUPAC name is (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

Molecular Properties

• Compound Name: (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• PubChem CID: 11614740
• Molecular Formula: C41H63N3O11
• Molecular Weight: 773.96 g/mol
• Exact Mass: 773.45
• IUPAC Name: (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2C[C@@H](OC3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)C3NC(=O)OC31C)OC/C(=N/Oc1ccc(C(C)C)cc1)CO2
• InChI: InChI=1S/C41H63N3O11/c1-12-32-41(9)36(42-39(48)54-41)26(7)34(45)23(4)19-40(8)33(53-38-35(46)30(44(10)11)17-24(5)51-38)18-31(25(6)37(47)52-32)49-20-28(21-50-40)43-55-29-15-13-27(14-16-29)22(2)3/h13-16,22-26,30-33,35-36,38,46H,12,17-21H2,1-11H3,(H,42,48)/b43-28+/t23-,24-,25-,26+,30+,31-,32-,33-,35-,36?,38?,40+,41?/m1/s1
• InChIKey: WEEQCCDDEAJVIN-CJZQHQRQSA-N
• XLogP: 4.99
• TPSA: 163.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.96
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The IUPAC name of (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione (CID 11614740) is (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

What is the SMILES notation for (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The canonical SMILES for (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione is CC[C@H]1OC(=O)[C@H](C)[C@H]2C[C@@H](OC3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(C[C@@H](C)C(=O)[C@H](C)C3NC(=O)OC31C)OC/C(=N/Oc1ccc(C(C)C)cc1)CO2.

What is the InChIKey of (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The InChIKey is WEEQCCDDEAJVIN-CJZQHQRQSA-N. The full InChI is InChI=1S/C41H63N3O11/c1-12-32-41(9)36(42-39(48)54-41)26(7)34(45)23(4)19-40(8)33(53-38-35(46)30(44(10)11)17-24(5)51-38)18-31(25(6)37(47)52-32)49-20-28(21-50-40)43-55-29-15-13-27(14-16-29)22(2)3/h13-16,22-26,30-33,35-36,38,46H,12,17-21H2,1-11H3,(H,42,48)/b43-28+/t23-,24-,25-,26+,30+,31-,32-,33-,35-,36?,38?,40+,41?/m1/s1.

What are the key properties of (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

(1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione has a molecular weight of 773.96 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,11R,13R,15S,18E,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-(4-propan-2-ylphenoxy)imino-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione is sourced from PubChem (CID 11614740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).