3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine

C59H106N2O4 — CID 123726606

About 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine

3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine (PubChem CID 123726606) has the molecular formula C59H106N2O4 and a molecular weight of 907.51 g/mol. Its IUPAC name is 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine.

Molecular Properties

• Compound Name: 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine
• PubChem CID: 123726606
• Molecular Formula: C59H106N2O4
• Molecular Weight: 907.51 g/mol
• Exact Mass: 906.82
• IUPAC Name: 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine
• SMILES: CCCCCC=CCC=CCCCCCCCCCCOCC(CN1CCCC1C)OCCOCCOC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2(N)C(C)CCCC(C)C)C1
• InChI: InChI=1S/C59H106N2O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-40-63-47-53(46-61-39-27-30-50(61)5)65-44-42-62-41-43-64-52-33-36-57(6)51(45-52)31-32-54-55(57)34-37-58(7)56(54)35-38-59(58,60)49(4)29-26-28-48(2)3/h12-13,15-16,31,48-50,52-56H,8-11,14,17-30,32-47,60H2,1-7H3
• InChIKey: PZKBIUGJXBCYDO-UHFFFAOYSA-N
• XLogP: 14.99
• TPSA: 66.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 34
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.51
LogP ≤ 5	14.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine?

The IUPAC name of 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine (CID 123726606) is 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine.

What is the SMILES notation for 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine?

The canonical SMILES for 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine is CCCCCC=CCC=CCCCCCCCCCCOCC(CN1CCCC1C)OCCOCCOC1CCC2(C)C(=CCC3C2CCC2(C)C3CCC2(N)C(C)CCCC(C)C)C1.

What is the InChIKey of 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine?

The InChIKey is PZKBIUGJXBCYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H106N2O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-40-63-47-53(46-61-39-27-30-50(61)5)65-44-42-62-41-43-64-52-33-36-57(6)51(45-52)31-32-54-55(57)34-37-58(7)56(54)35-38-59(58,60)49(4)29-26-28-48(2)3/h12-13,15-16,31,48-50,52-56H,8-11,14,17-30,32-47,60H2,1-7H3.

What are the key properties of 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine?

3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine has a molecular weight of 907.51 g/mol, XLogP of 14.99, 34 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[1-icosa-11,14-dienoxy-3-(2-methylpyrrolidin-1-yl)propan-2-yl]oxyethoxy]ethoxy]-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-amine is sourced from PubChem (CID 123726606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).