N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide

C42H71NO6 — CID 126657872

About N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide

N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide (PubChem CID 126657872) has the molecular formula C42H71NO6 and a molecular weight of 686.03 g/mol. Its IUPAC name is N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide.

Molecular Properties

• Compound Name: N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide
• PubChem CID: 126657872
• Molecular Formula: C42H71NO6
• Molecular Weight: 686.03 g/mol
• Exact Mass: 685.53
• IUPAC Name: N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide
• SMILES: C=C1CC[C@H](OCCCNC(=O)CC(C)(C)OCCC(C)(C)OCC=O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)CCCC(C)(C)O)CC[C@@H]12
• InChI: InChI=1S/C42H71NO6/c1-31-15-18-35(47-26-12-24-43-38(45)30-41(7,8)48-27-23-40(5,6)49-28-25-44)29-34(31)17-16-33-14-11-22-42(9)36(19-20-37(33)42)32(2)13-10-21-39(3,4)46/h16-17,25,32,35-37,46H,1,10-15,18-24,26-30H2,2-9H3,(H,43,45)/b33-16+,34-17-/t32-,35+,36?,37+,42-/m1/s1
• InChIKey: YRDLJPMTSTWQDW-HPCJEVQGSA-N
• XLogP: 8.83
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.03
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide?

The IUPAC name of N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide (CID 126657872) is N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide.

What is the SMILES notation for N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide?

The canonical SMILES for N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide is C=C1CC[C@H](OCCCNC(=O)CC(C)(C)OCCC(C)(C)OCC=O)C/C1=C/C=C1\CCC[C@]2(C)C([C@H](C)CCCC(C)(C)O)CC[C@@H]12.

What is the InChIKey of N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide?

The InChIKey is YRDLJPMTSTWQDW-HPCJEVQGSA-N. The full InChI is InChI=1S/C42H71NO6/c1-31-15-18-35(47-26-12-24-43-38(45)30-41(7,8)48-27-23-40(5,6)49-28-25-44)29-34(31)17-16-33-14-11-22-42(9)36(19-20-37(33)42)32(2)13-10-21-39(3,4)46/h16-17,25,32,35-37,46H,1,10-15,18-24,26-30H2,2-9H3,(H,43,45)/b33-16+,34-17-/t32-,35+,36?,37+,42-/m1/s1.

What are the key properties of N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide?

N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide has a molecular weight of 686.03 g/mol, XLogP of 8.83, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1S,3Z)-3-[(2E)-2-[(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]oxypropyl]-3-methyl-3-[3-methyl-3-(2-oxoethoxy)butoxy]butanamide is sourced from PubChem (CID 126657872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).