(1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione

C46H65N3O11 — CID 44580403

About (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione

(1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione (PubChem CID 44580403) has the molecular formula C46H65N3O11 and a molecular weight of 836.04 g/mol. Its IUPAC name is (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione
• PubChem CID: 44580403
• Molecular Formula: C46H65N3O11
• Molecular Weight: 836.04 g/mol
• Exact Mass: 835.46
• IUPAC Name: (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccc(-c4ccccc4)cc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C
• InChI: InChI=1S/C46H65N3O11/c1-11-36-46(8)40(47-44(53)59-46)28(4)37(50)26(2)24-45(7)41(58-43-38(51)35(49(9)10)23-27(3)56-43)29(5)39(30(6)42(52)57-36)54-25-33(21-22-55-45)48-60-34-19-17-32(18-20-34)31-15-13-12-14-16-31/h12-20,26-30,35-36,38-41,43,51H,11,21-25H2,1-10H3,(H,47,53)/b48-33-/t26-,27-,28+,29+,30-,35+,36-,38-,39+,40-,41-,43+,45-,46-/m1/s1
• InChIKey: YYXXEJHXXOISAA-HFKXDXNOSA-N
• XLogP: 6.17
• TPSA: 163.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	836.04
LogP ≤ 5	6.17
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 (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione?

The IUPAC name of (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione (CID 44580403) is (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione.

What is the SMILES notation for (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione?

The canonical SMILES for (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N\Oc3ccc(-c4ccccc4)cc3)CCO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@H]3NC(=O)O[C@@]31C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@H]2C.

What is the InChIKey of (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione?

The InChIKey is YYXXEJHXXOISAA-HFKXDXNOSA-N. The full InChI is InChI=1S/C46H65N3O11/c1-11-36-46(8)40(47-44(53)59-46)28(4)37(50)26(2)24-45(7)41(58-43-38(51)35(49(9)10)23-27(3)56-43)29(5)39(30(6)42(52)57-36)54-25-33(21-22-55-45)48-60-34-19-17-32(18-20-34)31-15-13-12-14-16-31/h12-20,26-30,35-36,38-41,43,51H,11,21-25H2,1-10H3,(H,47,53)/b48-33-/t26-,27-,28+,29+,30-,35+,36-,38-,39+,40-,41-,43+,45-,46-/m1/s1.

What are the key properties of (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione?

(1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione has a molecular weight of 836.04 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,10R,11R,13R,15R,19Z,22S,23R)-23-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,22-hexamethyl-19-(4-phenylphenoxy)imino-4,7,16,21-tetraoxa-9-azatricyclo[13.6.2.06,10]tricosane-3,8,12-trione is sourced from PubChem (CID 44580403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).