N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide

C30H45NO4S — CID 46907281

About N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide

N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide (PubChem CID 46907281) has the molecular formula C30H45NO4S and a molecular weight of 515.76 g/mol. Its IUPAC name is N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide
• PubChem CID: 46907281
• Molecular Formula: C30H45NO4S
• Molecular Weight: 515.76 g/mol
• Exact Mass: 515.31
• IUPAC Name: N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide
• SMILES: C[C@H](CCCCNS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
• InChI: InChI=1S/C30H45NO4S/c1-22(9-6-7-18-31-36(34,35)27-11-4-3-5-12-27)28-15-16-29-24(10-8-17-30(28,29)2)14-13-23-19-25(32)21-26(33)20-23/h3-5,11-14,22,25-26,28-29,31-33H,6-10,15-21H2,1-2H3/b24-14+/t22-,25-,26-,28-,29+,30-/m1/s1
• InChIKey: CPQDZCFQOGZGHJ-YRWUNVRQSA-N
• XLogP: 5.75
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.76
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide?

The IUPAC name of N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide (CID 46907281) is N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide.

What is the SMILES notation for N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide?

The canonical SMILES for N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide is C[C@H](CCCCNS(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C.

What is the InChIKey of N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide?

The InChIKey is CPQDZCFQOGZGHJ-YRWUNVRQSA-N. The full InChI is InChI=1S/C30H45NO4S/c1-22(9-6-7-18-31-36(34,35)27-11-4-3-5-12-27)28-15-16-29-24(10-8-17-30(28,29)2)14-13-23-19-25(32)21-26(33)20-23/h3-5,11-14,22,25-26,28-29,31-33H,6-10,15-21H2,1-2H3/b24-14+/t22-,25-,26-,28-,29+,30-/m1/s1.

What are the key properties of N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide?

N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide has a molecular weight of 515.76 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5R)-5-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-dihydroxycyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]hexyl]benzenesulfonamide is sourced from PubChem (CID 46907281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).