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

C51H75N5O11 — CID 11586071

About [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (PubChem CID 11586071) has the molecular formula C51H75N5O11 and a molecular weight of 934.18 g/mol. Its IUPAC name is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.

Molecular Properties

• Compound Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
• PubChem CID: 11586071
• Molecular Formula: C51H75N5O11
• Molecular Weight: 934.18 g/mol
• Exact Mass: 933.55
• IUPAC Name: [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate
• SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC(C)n3cnc4ccccc43)C(=O)O[C@]12C
• InChI: InChI=1S/C51H75N5O11/c1-13-40-51(10)45(55(49(61)67-51)25-19-20-31(4)56-29-53-37-22-15-16-23-38(37)56)33(6)42(58)30(3)28-50(9,62-12)46(66-48-43(59)39(54(11)14-2)26-32(5)63-48)34(7)44(35(8)47(60)64-40)65-41(57)27-36-21-17-18-24-52-36/h15-18,21-24,29-35,39-40,43-46,48,59H,13-14,19-20,25-28H2,1-12H3/t30-,31?,32-,33+,34?,35-,39+,40-,43-,44+,45-,46-,48+,50-,51-/m1/s1
• InChIKey: SDBNBBWSNSBHGJ-JOJIVXHUSA-N
• XLogP: 6.95
• TPSA: 181.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.18
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

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)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate?

The IUPAC name of [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate (CID 11586071) is [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate.

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

The canonical SMILES for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate is CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)C(C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCC(C)n3cnc4ccccc43)C(=O)O[C@]12C.

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

The InChIKey is SDBNBBWSNSBHGJ-JOJIVXHUSA-N. The full InChI is InChI=1S/C51H75N5O11/c1-13-40-51(10)45(55(49(61)67-51)25-19-20-31(4)56-29-53-37-22-15-16-23-38(37)56)33(6)42(58)30(3)28-50(9,62-12)46(66-48-43(59)39(54(11)14-2)26-32(5)63-48)34(7)44(35(8)47(60)64-40)65-41(57)27-36-21-17-18-24-52-36/h15-18,21-24,29-35,39-40,43-46,48,59H,13-14,19-20,25-28H2,1-12H3/t30-,31?,32-,33+,34?,35-,39+,40-,43-,44+,45-,46-,48+,50-,51-/m1/s1.

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

[(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate has a molecular weight of 934.18 g/mol, XLogP of 6.95, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,5R,6S,7S,8R,9R,11R,13R,14R)-15-[4-(benzimidazol-1-yl)pentyl]-2-ethyl-8-[(2S,3R,4S,6R)-4-[ethyl(methyl)amino]-3-hydroxy-6-methyloxan-2-yl]oxy-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-trioxo-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl] 2-pyridin-2-ylacetate is sourced from PubChem (CID 11586071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).