1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine

C61H109N — CID 155199746

About 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine

1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine (PubChem CID 155199746) has the molecular formula C61H109N and a molecular weight of 856.55 g/mol. Its IUPAC name is 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine.

Molecular Properties

• Compound Name: 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine
• PubChem CID: 155199746
• Molecular Formula: C61H109N
• Molecular Weight: 856.55 g/mol
• Exact Mass: 855.86
• IUPAC Name: 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine
• SMILES: C=C(CCCCCC(CCCCCCCCCC/C=C\CCCCCCCC)CN1CCCCC1)CC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1
• InChI: InChI=1S/C61H109N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-35-53(50-62-46-31-25-32-47-62)36-28-24-26-34-52(4)48-54-42-44-61(6)56(49-54)38-40-57-58-41-39-55(37-30-29-33-51(2)3)60(58,5)45-43-59(57)61/h14-15,38,51,53-55,57-59H,4,7-13,16-37,39-50H2,1-3,5-6H3/b15-14-
• InChIKey: ZIEXUICTFISUCI-PFONDFGASA-N
• XLogP: 19.60
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 33
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.55
LogP ≤ 5	19.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine?

The IUPAC name of 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine (CID 155199746) is 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine.

What is the SMILES notation for 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine?

The canonical SMILES for 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine is C=C(CCCCCC(CCCCCCCCCC/C=C\CCCCCCCC)CN1CCCCC1)CC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1.

What is the InChIKey of 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine?

The InChIKey is ZIEXUICTFISUCI-PFONDFGASA-N. The full InChI is InChI=1S/C61H109N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-35-53(50-62-46-31-25-32-47-62)36-28-24-26-34-52(4)48-54-42-44-61(6)56(49-54)38-40-57-58-41-39-55(37-30-29-33-51(2)3)60(58,5)45-43-59(57)61/h14-15,38,51,53-55,57-59H,4,7-13,16-37,39-50H2,1-3,5-6H3/b15-14-.

What are the key properties of 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine?

1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine has a molecular weight of 856.55 g/mol, XLogP of 19.60, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(Z)-2-[6-[[10,13-dimethyl-17-(5-methylhexyl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]methyl]hept-6-enyl]docos-13-enyl]piperidine is sourced from PubChem (CID 155199746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).