(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione

C44H63N3O11 — CID 23281800

About (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione

(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione (PubChem CID 23281800) has the molecular formula C44H63N3O11 and a molecular weight of 810.00 g/mol. Its IUPAC name is (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

Molecular Properties

• Compound Name: (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• PubChem CID: 23281800
• Molecular Formula: C44H63N3O11
• Molecular Weight: 810.00 g/mol
• Exact Mass: 809.45
• IUPAC Name: (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCc3cnc4ccccc4c3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[C@H](O[C@@H]1O[C@H](C)C[C@H](N(C)C)[C@H]1O)[C@@H]2C
• InChI: InChI=1S/C44H63N3O11/c1-11-35-44(8)32(18-36(48)58-44)26(4)37(49)24(2)19-43(7)40(57-42-38(50)34(47(9)10)16-25(3)55-42)27(5)39(28(6)41(51)56-35)52-22-31(23-53-43)46-54-21-29-17-30-14-12-13-15-33(30)45-20-29/h12-15,17,20,24-28,32,34-35,38-40,42,50H,11,16,18-19,21-23H2,1-10H3/b46-31-/t24-,25-,26-,27-,28-,32+,34+,35-,38-,39+,40-,42+,43-,44+/m1/s1
• InChIKey: GYRYECZQFCPMJR-NNRYNUGKSA-N
• XLogP: 5.25
• TPSA: 164.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.00
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The IUPAC name of (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione (CID 23281800) is (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione.

What is the SMILES notation for (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The canonical SMILES for (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione is CC[C@H]1OC(=O)[C@H](C)[C@H]2OC/C(=N/OCc3cnc4ccccc4c3)CO[C@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H]3CC(=O)O[C@]13C)[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,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

The InChIKey is GYRYECZQFCPMJR-NNRYNUGKSA-N. The full InChI is InChI=1S/C44H63N3O11/c1-11-35-44(8)32(18-36(48)58-44)26(4)37(49)24(2)19-43(7)40(57-42-38(50)34(47(9)10)16-25(3)55-42)27(5)39(28(6)41(51)56-35)52-22-31(23-53-43)46-54-21-29-17-30-14-12-13-15-33(30)45-20-29/h12-15,17,20,24-28,32,34-35,38-40,42,50H,11,16,18-19,21-23H2,1-10H3/b46-31-/t24-,25-,26-,27-,28-,32+,34+,35-,38-,39+,40-,42+,43-,44+/m1/s1.

What are the key properties of (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione?

(1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione has a molecular weight of 810.00 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6S,10S,11R,13R,15R,18Z,21R,22R)-22-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-2,6,11,13,15,21-hexamethyl-18-(quinolin-3-ylmethoxyimino)-4,7,16,20-tetraoxatricyclo[13.5.2.06,10]docosane-3,8,12-trione is sourced from PubChem (CID 23281800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).