[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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium

C41H70N3O4+ — CID 170974254

About [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium

[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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium (PubChem CID 170974254) has the molecular formula C41H70N3O4+ and a molecular weight of 669.03 g/mol. Its IUPAC name is [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium.

Molecular Properties

• Compound Name: [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium
• PubChem CID: 170974254
• Molecular Formula: C41H70N3O4+
• Molecular Weight: 669.03 g/mol
• Exact Mass: 668.54
• IUPAC Name: [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium
• SMILES: CCOC(OCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1)c1ccc(N)cc1.C[NH+](C)C
• InChI: InChI=1S/C38H60N2O4.C3H9N/c1-6-42-35(27-11-15-30(39)16-12-27)43-24-23-40-36(41)44-31-19-21-38(5)29(25-31)13-17-32-33-18-14-28(10-8-7-9-26(2)3)37(33,4)22-20-34(32)38;1-4(2)3/h11-13,15-16,26,28,31-35H,6-10,14,17-25,39H2,1-5H3,(H,40,41);1-3H3/p+1
• InChIKey: MLHLIABRHLSMSZ-UHFFFAOYSA-O
• XLogP: 7.97
• TPSA: 87.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.03
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium?

The IUPAC name of [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium (CID 170974254) is [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium.

What is the SMILES notation for [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium?

The canonical SMILES for [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium is CCOC(OCCNC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCC(C)C)CCC32)C1)c1ccc(N)cc1.C[NH+](C)C.

What is the InChIKey of [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium?

The InChIKey is MLHLIABRHLSMSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H60N2O4.C3H9N/c1-6-42-35(27-11-15-30(39)16-12-27)43-24-23-40-36(41)44-31-19-21-38(5)29(25-31)13-17-32-33-18-14-28(10-8-7-9-26(2)3)37(33,4)22-20-34(32)38;1-4(2)3/h11-13,15-16,26,28,31-35H,6-10,14,17-25,39H2,1-5H3,(H,40,41);1-3H3/p+1.

What are the key properties of [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium?

[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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium has a molecular weight of 669.03 g/mol, XLogP of 7.97, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [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] N-[2-[(4-aminophenyl)-ethoxymethoxy]ethyl]carbamate;trimethylazanium is sourced from PubChem (CID 170974254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).