[(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate

C40H54N2O4 — CID 90701075

About [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate

[(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate (PubChem CID 90701075) has the molecular formula C40H54N2O4 and a molecular weight of 626.88 g/mol. Its IUPAC name is [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate.

Molecular Properties

• Compound Name: [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate
• PubChem CID: 90701075
• Molecular Formula: C40H54N2O4
• Molecular Weight: 626.88 g/mol
• Exact Mass: 626.41
• IUPAC Name: [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](OC(=O)c4ccccc4)C4(c5ncc(CCC)[nH]5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C40H54N2O4/c1-5-10-31-25-41-38(42-31)40(21-22-40)36(46-37(45)29-11-7-6-8-12-29)19-14-26(2)33-17-18-34-28(13-9-20-39(33,34)4)15-16-30-23-32(43)24-35(44)27(30)3/h6-8,11-12,15-16,25-26,32-36,43-44H,3,5,9-10,13-14,17-24H2,1-2,4H3,(H,41,42)/t26-,32-,33-,34+,35+,36+,39-/m1/s1
• InChIKey: UHDNCOMUSYKNNJ-JGLXLIQUSA-N
• XLogP: 8.18
• TPSA: 95.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.88
LogP ≤ 5	8.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate?

The IUPAC name of [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate (CID 90701075) is [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate.

What is the SMILES notation for [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate?

The canonical SMILES for [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate is C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)CC[C@H](OC(=O)c4ccccc4)C4(c5ncc(CCC)[nH]5)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate?

The InChIKey is UHDNCOMUSYKNNJ-JGLXLIQUSA-N. The full InChI is InChI=1S/C40H54N2O4/c1-5-10-31-25-41-38(42-31)40(21-22-40)36(46-37(45)29-11-7-6-8-12-29)19-14-26(2)33-17-18-34-28(13-9-20-39(33,34)4)15-16-30-23-32(43)24-35(44)27(30)3/h6-8,11-12,15-16,25-26,32-36,43-44H,3,5,9-10,13-14,17-24H2,1-2,4H3,(H,41,42)/t26-,32-,33-,34+,35+,36+,39-/m1/s1.

What are the key properties of [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate?

[(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate has a molecular weight of 626.88 g/mol, XLogP of 8.18, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,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-(5-propyl-1H-imidazol-2-yl)cyclopropyl]pentyl] benzoate is sourced from PubChem (CID 90701075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).