[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate

C49H72N6O12S — CID 45268149

About [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate

[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (PubChem CID 45268149) has the molecular formula C49H72N6O12S and a molecular weight of 969.21 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• PubChem CID: 45268149
• Molecular Formula: C49H72N6O12S
• Molecular Weight: 969.21 g/mol
• Exact Mass: 968.49
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)C(C)[C@@H](O[C@@H]2O[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(CCCCSc3nc4nc(OC)ccc4[nH]3)C(=O)O[C@]12C
• InChI: InChI=1S/C49H72N6O12S/c1-13-35-49(8)41(55(47(60)67-49)21-14-15-22-68-46-51-33-18-19-36(61-11)52-43(33)53-46)29(4)38(57)27(2)25-48(7,62-12)42(66-45-39(58)34(54(9)10)23-28(3)63-45)30(5)40(31(6)44(59)64-35)65-37(56)24-32-17-16-20-50-26-32/h16-20,26-31,34-35,39-42,45,58H,13-15,21-25H2,1-12H3,(H,51,52,53)/t27-,28-,29+,30?,31-,34+,35-,39-,40+,41-,42-,45+,48+,49-/m1/s1
• InChIKey: IYTJZTQXURRMDB-XFHPKRJYSA-N
• XLogP: 6.02
• TPSA: 214.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.21
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (CID 45268149) is [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate.

What is the SMILES notation for [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccnc2)C(C)[C@@H](O[C@@H]2O[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(CCCCSc3nc4nc(OC)ccc4[nH]3)C(=O)O[C@]12C.

What is the InChIKey of [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

The InChIKey is IYTJZTQXURRMDB-XFHPKRJYSA-N. The full InChI is InChI=1S/C49H72N6O12S/c1-13-35-49(8)41(55(47(60)67-49)21-14-15-22-68-46-51-33-18-19-36(61-11)52-43(33)53-46)29(4)38(57)27(2)25-48(7,62-12)42(66-45-39(58)34(54(9)10)23-28(3)63-45)30(5)40(31(6)44(59)64-35)65-37(56)24-32-17-16-20-50-26-32/h16-20,26-31,34-35,39-42,45,58H,13-15,21-25H2,1-12H3,(H,51,52,53)/t27-,28-,29+,30?,31-,34+,35-,39-,40+,41-,42-,45+,48+,49-/m1/s1.

What are the key properties of [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate?

[(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate has a molecular weight of 969.21 g/mol, XLogP of 6.02, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6S,7S,8R,9S,11R,13R,14R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-9-methoxy-15-[4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]butyl]-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is sourced from PubChem (CID 45268149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).