(1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C41H55F2N3O10 — CID 10212699

About (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 10212699) has the molecular formula C41H55F2N3O10 and a molecular weight of 787.90 g/mol. Its IUPAC name is (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(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: (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 10212699
• Molecular Formula: C41H55F2N3O10
• Molecular Weight: 787.90 g/mol
• Exact Mass: 787.39
• IUPAC Name: (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-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)(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@@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@@H](C)C(=O)[C@H](C)C2NC(=O)O[C@@]21C
• InChI: InChI=1S/C41H55F2N3O10/c1-10-30-40(7)35(45-39(51)56-40)23(4)31(47)22(3)33(52-17-13-14-26-19-27-15-11-12-16-28(27)44-20-26)24(5)34(25(6)36(49)41(42,43)38(50)54-30)55-37-32(48)29(46(8)9)18-21(2)53-37/h11-16,19-25,29-30,32-35,37,48H,10,17-18H2,1-9H3,(H,45,51)/b14-13+/t21-,22+,23+,24+,25-,29+,30-,32-,33+,34+,35?,37+,40-/m1/s1
• InChIKey: YTILULGQSMECOX-DQKNPEOLSA-N
• XLogP: 4.96
• TPSA: 162.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.90
LogP ≤ 5	4.96
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,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(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 (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 10212699) is (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(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 (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(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 (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-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)(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@@H](C)[C@@H](OC/C=C/c2cnc3ccccc3c2)[C@@H](C)C(=O)[C@H](C)C2NC(=O)O[C@@]21C.

What is the InChIKey of (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is YTILULGQSMECOX-DQKNPEOLSA-N. The full InChI is InChI=1S/C41H55F2N3O10/c1-10-30-40(7)35(45-39(51)56-40)23(4)31(47)22(3)33(52-17-13-14-26-19-27-15-11-12-16-28(27)44-20-26)24(5)34(25(6)36(49)41(42,43)38(50)54-30)55-37-32(48)29(46(8)9)18-21(2)53-37/h11-16,19-25,29-30,32-35,37,48H,10,17-18H2,1-9H3,(H,45,51)/b14-13+/t21-,22+,23+,24+,25-,29+,30-,32-,33+,34+,35?,37+,40-/m1/s1.

What are the key properties of (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(E)-3-quinolin-3-ylprop-2-enoxy]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(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 787.90 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7R,8S,9S,10R,11R,13R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-5,5-difluoro-1,7,9,11,13-pentamethyl-10-[(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 10212699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).