1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one

C35H54O3 — CID 87934112

About 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one

1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one (PubChem CID 87934112) has the molecular formula C35H54O3 and a molecular weight of 522.81 g/mol. Its IUPAC name is 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one.

Molecular Properties

• Compound Name: 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one
• PubChem CID: 87934112
• Molecular Formula: C35H54O3
• Molecular Weight: 522.81 g/mol
• Exact Mass: 522.41
• IUPAC Name: 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/CCC4(C(=O)CCCCCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
• InChI: InChI=1S/C35H54O3/c1-5-6-7-8-14-33(38)35(21-22-35)20-10-9-12-25(2)30-17-18-31-27(13-11-19-34(30,31)4)15-16-28-23-29(36)24-32(37)26(28)3/h9,12,15-16,25,29-32,36-37H,3,5-8,10-11,13-14,17-24H2,1-2,4H3/b12-9+,27-15+,28-16-/t25-,29-,30-,31+,32+,34-/m1/s1
• InChIKey: WBSGIJPQNQMPOJ-NVHPBQJOSA-N
• XLogP: 8.42
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.81
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one?

The IUPAC name of 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one (CID 87934112) is 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one.

What is the SMILES notation for 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one?

The canonical SMILES for 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)/C=C/CCC4(C(=O)CCCCCC)CC4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.

What is the InChIKey of 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one?

The InChIKey is WBSGIJPQNQMPOJ-NVHPBQJOSA-N. The full InChI is InChI=1S/C35H54O3/c1-5-6-7-8-14-33(38)35(21-22-35)20-10-9-12-25(2)30-17-18-31-27(13-11-19-34(30,31)4)15-16-28-23-29(36)24-32(37)26(28)3/h9,12,15-16,25,29-32,36-37H,3,5-8,10-11,13-14,17-24H2,1-2,4H3/b12-9+,27-15+,28-16-/t25-,29-,30-,31+,32+,34-/m1/s1.

What are the key properties of 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one?

1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one has a molecular weight of 522.81 g/mol, XLogP of 8.42, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(E,5R)-5-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hex-3-enyl]cyclopropyl]heptan-1-one is sourced from PubChem (CID 87934112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).