(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C44H64N2O9 — CID 59078427

About (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59078427) has the molecular formula C44H64N2O9 and a molecular weight of 765.00 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 59078427
• Molecular Formula: C44H64N2O9
• Molecular Weight: 765.00 g/mol
• Exact Mass: 764.46
• IUPAC Name: (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• 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](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccnc4ccccc34)C(=O)O[C@]12CC
• InChI: InChI=1S/C44H64N2O9/c1-11-34-44(12-2)38(46(42(51)55-44)22-16-15-17-31-20-21-45-33-19-14-13-18-32(31)33)28(6)35(47)26(4)24-43(9,10)39(29(7)37(49)30(8)40(50)53-34)54-41-36(48)25(3)23-27(5)52-41/h13-14,18-21,25-30,34,36,38-39,41,48H,11-12,15-17,22-24H2,1-10H3/t25-,26+,27+,28-,29-,30+,34+,36+,38+,39+,41-,44+/m0/s1
• InChIKey: UDDUJBQRQHYPFH-OCZFLHHISA-N
• XLogP: 7.48
• TPSA: 141.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.00
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59078427) is (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone 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](C)[C@H]2O)C(C)(C)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCc3ccnc4ccccc34)C(=O)O[C@]12CC.

What is the InChIKey of (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is UDDUJBQRQHYPFH-OCZFLHHISA-N. The full InChI is InChI=1S/C44H64N2O9/c1-11-34-44(12-2)38(46(42(51)55-44)22-16-15-17-31-20-21-45-33-19-14-13-18-32(31)33)28(6)35(47)26(4)24-43(9,10)39(29(7)37(49)30(8)40(50)53-34)54-41-36(48)25(3)23-27(5)52-41/h13-14,18-21,25-30,34,36,38-39,41,48H,11-12,15-17,22-24H2,1-10H3/t25-,26+,27+,28-,29-,30+,34+,36+,38+,39+,41-,44+/m0/s1.

What are the key properties of (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 765.00 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,11R,13R,14R)-1,2-diethyl-8-[(2S,3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11,13-hexamethyl-15-(4-quinolin-4-ylbutyl)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59078427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).