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

C46H67N3O10 — CID 11707674

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

(1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione (PubChem CID 11707674) has the molecular formula C46H67N3O10 and a molecular weight of 822.05 g/mol. Its IUPAC name is (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-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,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• PubChem CID: 11707674
• Molecular Formula: C46H67N3O10
• Molecular Weight: 822.05 g/mol
• Exact Mass: 821.48
• IUPAC Name: (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• SMILES: C=C1CO[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)C3N(CCCCc4ccnc5ccccc45)C(=O)OC3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1
• InChI: InChI=1S/C46H67N3O10/c1-11-37-46(8)41(49(44(53)59-46)21-15-14-16-32-19-20-47-34-18-13-12-17-33(32)34)31(6)39(50)28(3)24-45(7)38(58-43-40(51)35(48(9)10)22-29(4)56-43)23-36(30(5)42(52)57-37)54-25-27(2)26-55-45/h12-13,17-20,28-31,35-38,40-41,43,51H,2,11,14-16,21-26H2,1,3-10H3/t28-,29-,30-,31+,35+,36-,37-,38-,40-,41?,43?,45+,46?/m1/s1
• InChIKey: QHCFOROJYCJJHF-HMEQZFHISA-N
• XLogP: 6.27
• TPSA: 146.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	822.05
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-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,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione (CID 11707674) is (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-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,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-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,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione is C=C1CO[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)C3N(CCCCc4ccnc5ccccc45)C(=O)OC3(C)[C@@H](CC)OC(=O)[C@@H]2C)OC1.

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

The InChIKey is QHCFOROJYCJJHF-HMEQZFHISA-N. The full InChI is InChI=1S/C46H67N3O10/c1-11-37-46(8)41(49(44(53)59-46)21-15-14-16-32-19-20-47-34-18-13-12-17-33(32)34)31(6)39(50)28(3)24-45(7)38(58-43-40(51)35(48(9)10)22-29(4)56-43)23-36(30(5)42(52)57-37)54-25-27(2)26-55-45/h12-13,17-20,28-31,35-38,40-41,43,51H,2,11,14-16,21-26H2,1,3-10H3/t28-,29-,30-,31+,35+,36-,37-,38-,40-,41?,43?,45+,46?/m1/s1.

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

(1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione has a molecular weight of 822.05 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,11R,13R,15S,22R)-22-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15-pentamethyl-18-methylidene-9-(4-quinolin-4-ylbutyl)-4,7,16,20-tetraoxa-9-azatricyclo[13.5.2.06,10]docosane-3,8,12-trione is sourced from PubChem (CID 11707674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).