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

C42H58FN3O10 — CID 91592206

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

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 91592206) has the molecular formula C42H58FN3O10 and a molecular weight of 783.94 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 91592206
• Molecular Formula: C42H58FN3O10
• Molecular Weight: 783.94 g/mol
• Exact Mass: 783.41
• IUPAC Name: (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC1CC(N(C)C)C(O)C(O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CCF)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OCC=Cc2ccc3cccnc3c2)O1
• InChI: InChI=1S/C42H58FN3O10/c1-23-22-41(6,52-19-11-12-28-14-15-29-13-10-18-44-30(29)21-28)37(55-39-35(49)31(46(8)9)20-24(2)53-39)26(4)34(48)27(5)38(50)54-32(16-17-43)42(7)36(25(3)33(23)47)45-40(51)56-42/h10-15,18,21,23-27,31-32,35-37,39,49H,16-17,19-20,22H2,1-9H3,(H,45,51)/t23-,24?,25+,26+,27-,31?,32-,35?,36-,37-,39?,41-,42-/m1/s1
• InChIKey: QXTRGZUVCRWCHT-FBONYWJDSA-N
• XLogP: 5.06
• TPSA: 162.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.94
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 91592206) is (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-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,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC1CC(N(C)C)C(O)C(O[C@@H]2[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@H](CCF)[C@@]3(C)OC(=O)N[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OCC=Cc2ccc3cccnc3c2)O1.

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

The InChIKey is QXTRGZUVCRWCHT-FBONYWJDSA-N. The full InChI is InChI=1S/C42H58FN3O10/c1-23-22-41(6,52-19-11-12-28-14-15-29-13-10-18-44-30(29)21-28)37(55-39-35(49)31(46(8)9)20-24(2)53-39)26(4)34(48)27(5)38(50)54-32(16-17-43)42(7)36(25(3)33(23)47)45-40(51)56-42/h10-15,18,21,23-27,31-32,35-37,39,49H,16-17,19-20,22H2,1-9H3,(H,45,51)/t23-,24?,25+,26+,27-,31?,32-,35?,36-,37-,39?,41-,42-/m1/s1.

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

(1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 783.94 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9R,11R,13R,14R)-8-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-(2-fluoroethyl)-1,5,7,9,11,13-hexamethyl-9-(3-quinolin-7-ylprop-2-enoxy)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 91592206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).