5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

C57H111ClN6O8Si — CID 123571311

About 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide

5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 123571311) has the molecular formula C57H111ClN6O8Si and a molecular weight of 1072.09 g/mol. Its IUPAC name is 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 123571311
• Molecular Formula: C57H111ClN6O8Si
• Molecular Weight: 1072.09 g/mol
• Exact Mass: 1070.79
• IUPAC Name: 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: CCCCCCCCN(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C)C(=O)NCCOCCOCCOCCNC(=O)CCCC[Si](C)(C)Cl
• InChI: InChI=1S/C57H111ClN6O8Si/c1-7-8-9-10-11-13-30-64(55(66)63-29-36-68-38-40-69-39-37-67-35-28-62-53(65)20-12-14-41-73(5,6)58)31-15-19-45(2)48-21-22-49-54-50(44-52(57(48,49)4)72-34-18-27-61)56(3)24-23-47(70-32-16-25-59)42-46(56)43-51(54)71-33-17-26-60/h45-52,54H,7-44,59-61H2,1-6H3,(H,62,65)(H,63,66)/t45-,46+,47-,48-,49+,50+,51-,52+,54+,56+,57-/m1/s1
• InChIKey: DKVOREILQYZQKW-HEIUYQAVSA-N
• XLogP: 9.64
• TPSA: 194.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1072.09
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide (CID 123571311) is 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is CCCCCCCCN(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OCCCN)C[C@@H]4C[C@H](OCCCN)CC[C@]4(C)[C@H]3C[C@H](OCCCN)[C@]12C)C(=O)NCCOCCOCCOCCNC(=O)CCCC[Si](C)(C)Cl.

What is the InChIKey of 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is DKVOREILQYZQKW-HEIUYQAVSA-N. The full InChI is InChI=1S/C57H111ClN6O8Si/c1-7-8-9-10-11-13-30-64(55(66)63-29-36-68-38-40-69-39-37-67-35-28-62-53(65)20-12-14-41-73(5,6)58)31-15-19-45(2)48-21-22-49-54-50(44-52(57(48,49)4)72-34-18-27-61)56(3)24-23-47(70-32-16-25-59)42-46(56)43-51(54)71-33-17-26-60/h45-52,54H,7-44,59-61H2,1-6H3,(H,62,65)(H,63,66)/t45-,46+,47-,48-,49+,50+,51-,52+,54+,56+,57-/m1/s1.

What are the key properties of 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide?

5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 1072.09 g/mol, XLogP of 9.64, 41 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[chloro(dimethyl)silyl]-N-[2-[2-[2-[2-[[octyl-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]carbamoyl]amino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 123571311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).