N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine

C37H63NO3S2 — CID 142513786

About N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine

N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine (PubChem CID 142513786) has the molecular formula C37H63NO3S2 and a molecular weight of 634.05 g/mol. Its IUPAC name is N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine.

Molecular Properties

• Compound Name: N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine
• PubChem CID: 142513786
• Molecular Formula: C37H63NO3S2
• Molecular Weight: 634.05 g/mol
• Exact Mass: 633.42
• IUPAC Name: N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine
• SMILES: CCCCOC1CCC2C3CCc4cc(OCCN(C)CCC(C)(C)SSCCCCCCOC)ccc4C3CCC12C
• InChI: InChI=1S/C37H63NO3S2/c1-7-8-25-41-35-18-17-34-33-15-13-29-28-30(14-16-31(29)32(33)19-20-37(34,35)4)40-26-23-38(5)22-21-36(2,3)43-42-27-12-10-9-11-24-39-6/h14,16,28,32-35H,7-13,15,17-27H2,1-6H3
• InChIKey: RRASCYNWQHWNGV-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 30.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.05
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine?

The IUPAC name of N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine (CID 142513786) is N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine.

What is the SMILES notation for N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine?

The canonical SMILES for N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine is CCCCOC1CCC2C3CCc4cc(OCCN(C)CCC(C)(C)SSCCCCCCOC)ccc4C3CCC12C.

What is the InChIKey of N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine?

The InChIKey is RRASCYNWQHWNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63NO3S2/c1-7-8-25-41-35-18-17-34-33-15-13-29-28-30(14-16-31(29)32(33)19-20-37(34,35)4)40-26-23-38(5)22-21-36(2,3)43-42-27-12-10-9-11-24-39-6/h14,16,28,32-35H,7-13,15,17-27H2,1-6H3.

What are the key properties of N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine?

N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine has a molecular weight of 634.05 g/mol, XLogP of 9.80, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(17-butoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]ethyl]-3-(6-methoxyhexyldisulfanyl)-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 142513786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).