(1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

C44H64N4O9 — CID 59078447

About (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone

(1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (PubChem CID 59078447) has the molecular formula C44H64N4O9 and a molecular weight of 793.01 g/mol. Its IUPAC name is (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone.

Molecular Properties

• Compound Name: (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• PubChem CID: 59078447
• Molecular Formula: C44H64N4O9
• Molecular Weight: 793.01 g/mol
• Exact Mass: 792.47
• IUPAC Name: (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone
• SMILES: C=C[C@]12OC(=O)N(CCCC(C)(C)n3cnc(-c4cccnc4)c3)[C@@H]1CC(=O)[C@H](C)CC(C)(C)[C@H](OC1O[C@H](C)C[C@H](C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC
• InChI: InChI=1S/C44H64N4O9/c1-12-35-44(13-2)34(48(41(53)57-44)19-15-17-43(10,11)47-24-32(46-25-47)31-16-14-18-45-23-31)21-33(49)27(4)22-42(8,9)38(29(6)37(51)30(7)39(52)55-35)56-40-36(50)26(3)20-28(5)54-40/h13-14,16,18,23-30,34-36,38,40,50H,2,12,15,17,19-22H2,1,3-11H3/t26-,27+,28+,29-,30+,34+,35+,36+,38+,40?,44-/m0/s1
• InChIKey: JERLVUKJCLREDG-MLFMFDEGSA-N
• XLogP: 6.91
• TPSA: 159.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.01
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The IUPAC name of (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone (CID 59078447) is (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-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,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The canonical SMILES for (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is C=C[C@]12OC(=O)N(CCCC(C)(C)n3cnc(-c4cccnc4)c3)[C@@H]1CC(=O)[C@H](C)CC(C)(C)[C@H](OC1O[C@H](C)C[C@H](C)[C@H]1O)[C@@H](C)C(=O)[C@@H](C)C(=O)O[C@@H]2CC.

What is the InChIKey of (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

The InChIKey is JERLVUKJCLREDG-MLFMFDEGSA-N. The full InChI is InChI=1S/C44H64N4O9/c1-12-35-44(13-2)34(48(41(53)57-44)19-15-17-43(10,11)47-24-32(46-25-47)31-16-14-18-45-23-31)21-33(49)27(4)22-42(8,9)38(29(6)37(51)30(7)39(52)55-35)56-40-36(50)26(3)20-28(5)54-40/h13-14,16,18,23-30,34-36,38,40,50H,2,12,15,17,19-22H2,1,3-11H3/t26-,27+,28+,29-,30+,34+,35+,36+,38+,40?,44-/m0/s1.

What are the key properties of (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone?

(1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone has a molecular weight of 793.01 g/mol, XLogP of 6.91, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,7R,8R,11R,14R)-1-ethenyl-2-ethyl-8-[(3R,4S,6R)-3-hydroxy-4,6-dimethyloxan-2-yl]oxy-5,7,9,9,11-pentamethyl-15-[4-methyl-4-(4-pyridin-3-ylimidazol-1-yl)pentyl]-3,17-dioxa-15-azabicyclo[12.3.0]heptadecane-4,6,12,16-tetrone is sourced from PubChem (CID 59078447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).