(1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione

C44H62N4O11 — CID 18390812

About (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione

(1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione (PubChem CID 18390812) has the molecular formula C44H62N4O11 and a molecular weight of 823.00 g/mol. Its IUPAC name is (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione.

Molecular Properties

• Compound Name: (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione
• PubChem CID: 18390812
• Molecular Formula: C44H62N4O11
• Molecular Weight: 823.00 g/mol
• Exact Mass: 822.44
• IUPAC Name: (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione
• 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)/C3=N/C(=O)C(Cc4cnc5ccccc5c4)O/N=C(\CO[C@@H]([C@@H]3C)[C@]1(C)O)CO2
• InChI: InChI=1S/C44H62N4O11/c1-11-34-44(8,53)39-25(4)35-23(2)19-43(7,38(26(5)36(49)27(6)41(52)57-34)58-42-37(50)32(48(9)10)16-24(3)56-42)55-22-30(21-54-39)47-59-33(40(51)46-35)18-28-17-29-14-12-13-15-31(29)45-20-28/h12-15,17,20,23-27,32-34,37-39,42,50,53H,11,16,18-19,21-22H2,1-10H3/b46-35+,47-30+/t23-,24-,25-,26+,27-,32+,33?,34-,37-,38-,39+,42+,43-,44-/m1/s1
• InChIKey: KIAVPBGLFGMFFD-YYWZHBCDSA-N
• XLogP: 4.07
• TPSA: 187.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.00
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione?

The IUPAC name of (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione (CID 18390812) is (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione.

What is the SMILES notation for (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione?

The canonical SMILES for (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione 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)/C3=N/C(=O)C(Cc4cnc5ccccc5c4)O/N=C(\CO[C@@H]([C@@H]3C)[C@]1(C)O)CO2.

What is the InChIKey of (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione?

The InChIKey is KIAVPBGLFGMFFD-YYWZHBCDSA-N. The full InChI is InChI=1S/C44H62N4O11/c1-11-34-44(8,53)39-25(4)35-23(2)19-43(7,38(26(5)36(49)27(6)41(52)57-34)58-42-37(50)32(48(9)10)16-24(3)56-42)55-22-30(21-54-39)47-59-33(40(51)46-35)18-28-17-29-14-12-13-15-31(29)45-20-28/h12-15,17,20,23-27,32-34,37-39,42,50,53H,11,16,18-19,21-22H2,1-10H3/b46-35+,47-30+/t23-,24-,25-,26+,27-,32+,33?,34-,37-,38-,39+,42+,43-,44-/m1/s1.

What are the key properties of (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione?

(1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione has a molecular weight of 823.00 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,4S,5R,6R,9R,11R,12R,13R,15R,24R)-12-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-6-ethyl-5-hydroxy-5,9,11,13,15,24-hexamethyl-19-(quinolin-3-ylmethyl)-3,7,20,23-tetraoxa-17,21-diazatricyclo[11.8.2.14,16]tetracosa-1(21),16-diene-8,10,18-trione is sourced from PubChem (CID 18390812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).