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

C40H54FN3O10 — CID 23376612

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

(2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 23376612) has the molecular formula C40H54FN3O10 and a molecular weight of 755.88 g/mol. Its IUPAC name is (2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 23376612
• Molecular Formula: C40H54FN3O10
• Molecular Weight: 755.88 g/mol
• Exact Mass: 755.38
• IUPAC Name: (2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)C(=O)C(C)(F)C(=O)O[C@H](C)C3OC(=O)NC3[C@H](C)C(=O)[C@H](C)C[C@]2(C)OC/C=C/c2cnc3ccccc3c2)O1
• InChI: InChI=1S/C40H54FN3O10/c1-21-19-39(6,50-16-12-13-26-18-27-14-10-11-15-28(27)42-20-26)35(54-36-32(46)29(44(8)9)17-22(2)51-36)24(4)34(47)40(7,41)37(48)52-25(5)33-30(23(3)31(21)45)43-38(49)53-33/h10-15,18,20-25,29-30,32-33,35-36,46H,16-17,19H2,1-9H3,(H,43,49)/b13-12+/t21-,22-,23+,24+,25-,29+,30?,32-,33?,35-,36+,39+,40?/m1/s1
• InChIKey: ZMMVHJRAJPHFOU-JPZVDKJPSA-N
• XLogP: 4.42
• TPSA: 162.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.88
LogP ≤ 5	4.42
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 (2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 23376612) is (2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

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

The canonical SMILES for (2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C[C@@H]1C[C@H](N(C)C)[C@@H](O)[C@H](O[C@@H]2[C@@H](C)C(=O)C(C)(F)C(=O)O[C@H](C)C3OC(=O)NC3[C@H](C)C(=O)[C@H](C)C[C@]2(C)OC/C=C/c2cnc3ccccc3c2)O1.

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

The InChIKey is ZMMVHJRAJPHFOU-JPZVDKJPSA-N. The full InChI is InChI=1S/C40H54FN3O10/c1-21-19-39(6,50-16-12-13-26-18-27-14-10-11-15-28(27)42-20-26)35(54-36-32(46)29(44(8)9)17-22(2)51-36)24(4)34(47)40(7,41)37(48)52-25(5)33-30(23(3)31(21)45)43-38(49)53-33/h10-15,18,20-25,29-30,32-33,35-36,46H,16-17,19H2,1-9H3,(H,43,49)/b13-12+/t21-,22-,23+,24+,25-,29+,30?,32-,33?,35-,36+,39+,40?/m1/s1.

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

(2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 755.88 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,7R,8R,9S,11R,13S)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-fluoro-2,5,7,9,11,13-hexamethyl-9-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 23376612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).