(1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C42H64FN5O10 — CID 59657343

About (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59657343) has the molecular formula C42H64FN5O10 and a molecular weight of 818.00 g/mol. Its IUPAC name is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 59657343
• Molecular Formula: C42H64FN5O10
• Molecular Weight: 818.00 g/mol
• Exact Mass: 817.46
• IUPAC Name: (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12CC
• InChI: InChI=1S/C42H64FN5O10/c1-12-30-42(13-2)33(48(39(53)58-42)20-15-14-19-47-23-45-36-28(47)17-16-18-44-36)26(5)31(49)24(3)22-40(7,54-11)35(27(6)34(51)41(8,43)38(52)56-30)57-37-32(50)29(46(9)10)21-25(4)55-37/h16-18,23-27,29-30,32-33,35,37,50H,12-15,19-22H2,1-11H3/t24-,25-,26+,27+,29+,30-,32-,33-,35-,37?,40+,41+,42-/m1/s1
• InChIKey: FKBFSKKDKLDZMX-POBWLNCRSA-N
• XLogP: 4.90
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.00
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59657343) is (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

What is the SMILES notation for (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc4ncccc43)C(=O)O[C@]12CC.

What is the InChIKey of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is FKBFSKKDKLDZMX-POBWLNCRSA-N. The full InChI is InChI=1S/C42H64FN5O10/c1-12-30-42(13-2)33(48(39(53)58-42)20-15-14-19-47-23-45-36-28(47)17-16-18-44-36)26(5)31(49)24(3)22-40(7,54-11)35(27(6)34(51)41(8,43)38(52)56-30)57-37-32(50)29(46(9)10)21-25(4)55-37/h16-18,23-27,29-30,32-33,35,37,50H,12-15,19-22H2,1-11H3/t24-,25-,26+,27+,29+,30-,32-,33-,35-,37?,40+,41+,42-/m1/s1.

What are the key properties of (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 818.00 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5S,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-5-fluoro-15-(4-imidazo[4,5-b]pyridin-1-ylbutyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59657343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).