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

C44H69N5O10 — CID 59657260

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

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59657260) has the molecular formula C44H69N5O10 and a molecular weight of 828.06 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-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,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 59657260
• Molecular Formula: C44H69N5O10
• Molecular Weight: 828.06 g/mol
• Exact Mass: 827.50
• IUPAC Name: (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-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@H](C)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(CCCC(C)(C)n3cnc4cccnc43)C(=O)O[C@]12CC
• InChI: InChI=1S/C44H69N5O10/c1-14-32-44(15-2)36(48(41(54)59-44)21-17-19-42(8,9)49-24-46-30-18-16-20-45-38(30)49)27(5)33(50)25(3)23-43(10,55-13)37(28(6)34(51)29(7)39(53)57-32)58-40-35(52)31(47(11)12)22-26(4)56-40/h16,18,20,24-29,31-32,35-37,40,52H,14-15,17,19,21-23H2,1-13H3/t25-,26-,27+,28+,29-,31+,32-,35-,36-,37-,40?,43+,44-/m1/s1
• InChIKey: LUATYJOOODYZCN-FXRRYMCFSA-N
• XLogP: 5.54
• TPSA: 171.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.06
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-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,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-9-methoxy-5,7,9,11,13-pentamethyl-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59657260) is (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-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,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-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,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-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@H](C)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(CCCC(C)(C)n3cnc4cccnc43)C(=O)O[C@]12CC.

What is the InChIKey of (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-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 LUATYJOOODYZCN-FXRRYMCFSA-N. The full InChI is InChI=1S/C44H69N5O10/c1-14-32-44(15-2)36(48(41(54)59-44)21-17-19-42(8,9)49-24-46-30-18-16-20-45-38(30)49)27(5)33(50)25(3)23-43(10,55-13)37(28(6)34(51)29(7)39(53)57-32)58-40-35(52)31(47(11)12)22-26(4)56-40/h16,18,20,24-29,31-32,35-37,40,52H,14-15,17,19,21-23H2,1-13H3/t25-,26-,27+,28+,29-,31+,32-,35-,36-,37-,40?,43+,44-/m1/s1.

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

(1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-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 828.06 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,9S,11R,13R,14R)-8-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-1,2-diethyl-15-(4-imidazo[4,5-b]pyridin-3-yl-4-methylpentyl)-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 59657260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).