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

C40H55FN4O10 — CID 10169447

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

(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 10169447) has the molecular formula C40H55FN4O10 and a molecular weight of 770.90 g/mol. Its IUPAC name is (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 10169447
• Molecular Formula: C40H55FN4O10
• Molecular Weight: 770.90 g/mol
• Exact Mass: 770.39
• IUPAC Name: (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)C(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2cccc3nccnc23)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C
• InChI: InChI=1S/C40H55FN4O10/c1-10-28-40(7)34(44-38(50)55-40)23(4)31(46)21(2)20-39(6,51-18-12-14-25-13-11-15-26-30(25)43-17-16-42-26)35(24(5)32(47)29(41)36(49)53-28)54-37-33(48)27(45(8)9)19-22(3)52-37/h11-17,21-24,27-29,33-35,37,48H,10,18-20H2,1-9H3,(H,44,50)/b14-12+/t21-,22-,23+,24+,27+,28-,29?,33-,34-,35-,37+,39+,40-/m1/s1
• InChIKey: YNJQECXILVENOY-KBPZAPRRSA-N
• XLogP: 4.21
• TPSA: 175.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.90
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 10169447) is (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-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,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)C(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC/C=C/c2cccc3nccnc23)C[C@@H](C)C(=O)[C@H](C)[C@H]2NC(=O)O[C@@]21C.

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

The InChIKey is YNJQECXILVENOY-KBPZAPRRSA-N. The full InChI is InChI=1S/C40H55FN4O10/c1-10-28-40(7)34(44-38(50)55-40)23(4)31(46)21(2)20-39(6,51-18-12-14-25-13-11-15-26-30(25)43-17-16-42-26)35(24(5)32(47)29(41)36(49)53-28)54-37-33(48)27(45(8)9)19-22(3)52-37/h11-17,21-24,27-29,33-35,37,48H,10,18-20H2,1-9H3,(H,44,50)/b14-12+/t21-,22-,23+,24+,27+,28-,29?,33-,34-,35-,37+,39+,40-/m1/s1.

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

(1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 770.90 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5-fluoro-1,7,9,11,13-pentamethyl-9-[(E)-3-quinoxalin-5-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 10169447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).