[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate

C36H54N2O6 — CID 91456949

About [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate

[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate (PubChem CID 91456949) has the molecular formula C36H54N2O6 and a molecular weight of 610.84 g/mol. Its IUPAC name is [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate
• PubChem CID: 91456949
• Molecular Formula: C36H54N2O6
• Molecular Weight: 610.84 g/mol
• Exact Mass: 610.40
• IUPAC Name: [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](OC(=O)C(C)CO)C4(c5nc(CCC)no5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C36H54N2O6/c1-6-8-32-37-34(44-38-32)36(17-18-36)31(43-33(42)23(3)21-39)15-10-22(2)28-13-14-29-25(9-7-16-35(28,29)5)11-12-26-19-27(40)20-30(41)24(26)4/h11-12,22-23,27-31,39-41H,4,6-10,13-21H2,1-3,5H3/t22-,23?,27-,28-,29+,30+,31-,35-/m1/s1
• InChIKey: BZKIFLHRJRBAHC-IUQBHAFWSA-N
• XLogP: 6.15
• TPSA: 125.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.84
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate?

The IUPAC name of [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate (CID 91456949) is [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate.

What is the SMILES notation for [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate?

The canonical SMILES for [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@@H](OC(=O)C(C)CO)C4(c5nc(CCC)no5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate?

The InChIKey is BZKIFLHRJRBAHC-IUQBHAFWSA-N. The full InChI is InChI=1S/C36H54N2O6/c1-6-8-32-37-34(44-38-32)36(17-18-36)31(43-33(42)23(3)21-39)15-10-22(2)28-13-14-29-25(9-7-16-35(28,29)5)11-12-26-19-27(40)20-30(41)24(26)4/h11-12,22-23,27-31,39-41H,4,6-10,13-21H2,1-3,5H3/t22-,23?,27-,28-,29+,30+,31-,35-/m1/s1.

What are the key properties of [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate?

[(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate has a molecular weight of 610.84 g/mol, XLogP of 6.15, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4R)-4-[(1R,3aS,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-[1-(3-propyl-1,2,4-oxadiazol-5-yl)cyclopropyl]pentyl] 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 91456949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).