(4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide

C82H160N4O2 — CID 171797263

About (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide

(4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide (PubChem CID 171797263) has the molecular formula C82H160N4O2 and a molecular weight of 1234.21 g/mol. Its IUPAC name is (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide.

Molecular Properties

• Compound Name: (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
• PubChem CID: 171797263
• Molecular Formula: C82H160N4O2
• Molecular Weight: 1234.21 g/mol
• Exact Mass: 1233.25
• IUPAC Name: (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide
• SMILES: CCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCC)CCCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CCCNC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4CCCCC4(C)C3CCC21C
• InChI: InChI=1S/C82H160N4O2/c1-8-12-16-20-24-28-32-36-40-46-63-84(69-52-62-83-79(88)58-55-73(5)75-56-57-76-80-77(59-61-82(75,76)7)81(6)60-45-44-54-74(81)72-78(80)87)67-50-51-68-86(66-49-43-39-35-31-27-23-19-15-11-4)71-53-70-85(64-47-41-37-33-29-25-21-17-13-9-2)65-48-42-38-34-30-26-22-18-14-10-3/h73-78,80,87H,8-72H2,1-7H3,(H,83,88)/t73-,74?,75?,76?,77?,78?,80?,81?,82?/m1/s1
• InChIKey: AJKZGRUYCUWRFJ-VIHUPZFLSA-N
• XLogP: 23.69
• TPSA: 59.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 61
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1234.21
LogP ≤ 5	23.69
H-Bond Donors ≤ 5	2
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 (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?

The IUPAC name of (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide (CID 171797263) is (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide.

What is the SMILES notation for (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?

The canonical SMILES for (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide is CCCCCCCCCCCCN(CCCCN(CCCCCCCCCCCC)CCCN(CCCCCCCCCCCC)CCCCCCCCCCCC)CCCNC(=O)CC[C@@H](C)C1CCC2C3C(O)CC4CCCCC4(C)C3CCC21C.

What is the InChIKey of (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?

The InChIKey is AJKZGRUYCUWRFJ-VIHUPZFLSA-N. The full InChI is InChI=1S/C82H160N4O2/c1-8-12-16-20-24-28-32-36-40-46-63-84(69-52-62-83-79(88)58-55-73(5)75-56-57-76-80-77(59-61-82(75,76)7)81(6)60-45-44-54-74(81)72-78(80)87)67-50-51-68-86(66-49-43-39-35-31-27-23-19-15-11-4)71-53-70-85(64-47-41-37-33-29-25-21-17-13-9-2)65-48-42-38-34-30-26-22-18-14-10-3/h73-78,80,87H,8-72H2,1-7H3,(H,83,88)/t73-,74?,75?,76?,77?,78?,80?,81?,82?/m1/s1.

What are the key properties of (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide?

(4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide has a molecular weight of 1234.21 g/mol, XLogP of 23.69, 61 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-N-[3-[4-[3-(didodecylamino)propyl-dodecylamino]butyl-dodecylamino]propyl]-4-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamide is sourced from PubChem (CID 171797263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).