[(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate

C52H71N5O11 — CID 25191582

About [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate

[(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate (PubChem CID 25191582) has the molecular formula C52H71N5O11 and a molecular weight of 942.16 g/mol. Its IUPAC name is [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate
• PubChem CID: 25191582
• Molecular Formula: C52H71N5O11
• Molecular Weight: 942.16 g/mol
• Exact Mass: 941.52
• IUPAC Name: [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate
• SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N3CCCC3)[C@@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@@]21C
• InChI: InChI=1S/C52H71N5O11/c1-10-41-52(8)45(57(50(62)68-52)26-17-14-23-55-30-39(54-31-55)38-21-18-22-53-29-38)34(4)42(58)32(2)28-51(7,63-9)46(35(5)43(59)36(6)47(60)65-41)67-49-44(66-48(61)37-19-12-11-13-20-37)40(27-33(3)64-49)56-24-15-16-25-56/h11-13,18-22,29-36,40-41,44-46,49H,10,14-17,23-28H2,1-9H3/t32-,33+,34?,35+,36-,40-,41-,44+,45?,46-,49-,51-,52-/m1/s1
• InChIKey: YJNGPOOVOPXOLT-FZTBVNTMSA-N
• XLogP: 7.33
• TPSA: 177.92 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.16
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate?

The IUPAC name of [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate (CID 25191582) is [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate?

The canonical SMILES for [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate is CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@H]2O[C@@H](C)C[C@@H](N3CCCC3)[C@@H]2OC(=O)c2ccccc2)[C@](C)(OC)C[C@@H](C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@@]21C.

What is the InChIKey of [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate?

The InChIKey is YJNGPOOVOPXOLT-FZTBVNTMSA-N. The full InChI is InChI=1S/C52H71N5O11/c1-10-41-52(8)45(57(50(62)68-52)26-17-14-23-55-30-39(54-31-55)38-21-18-22-53-29-38)34(4)42(58)32(2)28-51(7,63-9)46(35(5)43(59)36(6)47(60)65-41)67-49-44(66-48(61)37-19-12-11-13-20-37)40(27-33(3)64-49)56-24-15-16-25-56/h11-13,18-22,29-36,40-41,44-46,49H,10,14-17,23-28H2,1-9H3/t32-,33+,34?,35+,36-,40-,41-,44+,45?,46-,49-,51-,52-/m1/s1.

What are the key properties of [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate?

[(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate has a molecular weight of 942.16 g/mol, XLogP of 7.33, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,6S)-2-[[(1S,2R,5R,7R,8R,9R,11R)-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,6,12,16-tetraoxo-15-[4-(4-pyridin-3-ylimidazol-1-yl)butyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-8-yl]oxy]-6-methyl-4-pyrrolidin-1-yloxan-3-yl] benzoate is sourced from PubChem (CID 25191582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).