[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate

C49H70N6O11 — CID 11586048

About [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-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,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (PubChem CID 11586048) has the molecular formula C49H70N6O11 and a molecular weight of 919.13 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-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,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• PubChem CID: 11586048
• Molecular Formula: C49H70N6O11
• Molecular Weight: 919.13 g/mol
• Exact Mass: 918.51
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate
• SMILES: C=CN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2C(C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](C)[C@@]3(C)OC(=O)N(CCCC(C)n4cnc5ncccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O
• InChI: InChI=1S/C49H70N6O11/c1-13-53(11)37-23-30(4)62-46(40(37)58)65-43-32(6)41(64-38(56)24-35-18-14-20-50-26-35)33(7)45(59)63-34(8)49(10)42(31(5)39(57)28(2)25-48(43,9)61-12)54(47(60)66-49)22-16-17-29(3)55-27-52-44-36(55)19-15-21-51-44/h13-15,18-21,26-34,37,40-43,46,58H,1,16-17,22-25H2,2-12H3/t28-,29?,30-,31+,32?,33-,34-,37+,40-,41+,42-,43-,46?,48-,49-/m1/s1
• InChIKey: OATXRSLZHUGBQU-AUISAZFUSA-N
• XLogP: 6.08
• TPSA: 193.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.13
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-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,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate (CID 11586048) is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-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,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-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,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is C=CN(C)[C@H]1C[C@@H](C)OC(O[C@@H]2C(C)[C@H](OC(=O)Cc3cccnc3)[C@@H](C)C(=O)O[C@H](C)[C@@]3(C)OC(=O)N(CCCC(C)n4cnc5ncccc54)[C@@H]3[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]1O.

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

The InChIKey is OATXRSLZHUGBQU-AUISAZFUSA-N. The full InChI is InChI=1S/C49H70N6O11/c1-13-53(11)37-23-30(4)62-46(40(37)58)65-43-32(6)41(64-38(56)24-35-18-14-20-50-26-35)33(7)45(59)63-34(8)49(10)42(31(5)39(57)28(2)25-48(43,9)61-12)54(47(60)66-49)22-16-17-29(3)55-27-52-44-36(55)19-15-21-51-44/h13-15,18-21,26-34,37,40-43,46,58H,1,16-17,22-25H2,2-12H3/t28-,29?,30-,31+,32?,33-,34-,37+,40-,41+,42-,43-,46?,48-,49-/m1/s1.

What are the key properties of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-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,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate has a molecular weight of 919.13 g/mol, XLogP of 6.08, 13 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-8-[(3R,4S,6R)-4-[ethenyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-15-(4-imidazo[4,5-b]pyridin-1-ylpentyl)-9-methoxy-1,2,5,7,9,11,13-heptamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-3-ylacetate is sourced from PubChem (CID 11586048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).