3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid

C36H59NO6 — CID 121295379

About 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid

3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid (PubChem CID 121295379) has the molecular formula C36H59NO6 and a molecular weight of 601.87 g/mol. Its IUPAC name is 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid
• PubChem CID: 121295379
• Molecular Formula: C36H59NO6
• Molecular Weight: 601.87 g/mol
• Exact Mass: 601.43
• IUPAC Name: 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid
• SMILES: C=C1CC[C@H](OCCCNC(=O)CCOCCC(=O)O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12
• InChI: InChI=1S/C36H59NO6/c1-26-11-14-30(43-22-8-21-37-33(38)17-23-42-24-18-34(39)40)25-29(26)13-12-28-10-7-20-36(5)31(15-16-32(28)36)27(2)9-6-19-35(3,4)41/h12-13,27,30-32,41H,1,6-11,14-25H2,2-5H3,(H,37,38)(H,39,40)/b28-12+,29-13-/t27-,30+,31-,32+,36-/m1/s1
• InChIKey: SQCBLAQQNSHPQT-AZHGYBRYSA-N
• XLogP: 7.15
• TPSA: 105.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.87
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid?

The IUPAC name of 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid (CID 121295379) is 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid.

What is the SMILES notation for 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid?

The canonical SMILES for 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid is C=C1CC[C@H](OCCCNC(=O)CCOCCC(=O)O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12.

What is the InChIKey of 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid?

The InChIKey is SQCBLAQQNSHPQT-AZHGYBRYSA-N. The full InChI is InChI=1S/C36H59NO6/c1-26-11-14-30(43-22-8-21-37-33(38)17-23-42-24-18-34(39)40)25-29(26)13-12-28-10-7-20-36(5)31(15-16-32(28)36)27(2)9-6-19-35(3,4)41/h12-13,27,30-32,41H,1,6-11,14-25H2,2-5H3,(H,37,38)(H,39,40)/b28-12+,29-13-/t27-,30+,31-,32+,36-/m1/s1.

What are the key properties of 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid?

3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid has a molecular weight of 601.87 g/mol, XLogP of 7.15, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexyl]oxypropylamino]-3-oxopropoxy]propanoic acid is sourced from PubChem (CID 121295379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).