N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine

C44H68F9NO5S2 — CID 137398837

About N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine

N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine (PubChem CID 137398837) has the molecular formula C44H68F9NO5S2 and a molecular weight of 926.15 g/mol. Its IUPAC name is N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine.

Molecular Properties

• Compound Name: N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine
• PubChem CID: 137398837
• Molecular Formula: C44H68F9NO5S2
• Molecular Weight: 926.15 g/mol
• Exact Mass: 925.44
• IUPAC Name: N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine
• SMILES: COCC(CCCCCCSSC(C)(C)CCN(C)CCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC12)COC
• InChI: InChI=1S/C44H68F9NO5S2/c1-39(2,61-60-27-10-8-7-9-12-31(29-55-5)30-56-6)21-22-54(4)23-26-57-33-14-16-34-32(28-33)13-15-36-35(34)19-20-40(3)37(36)17-18-38(40)58-24-11-25-59-41(42(45,46)47,43(48,49)50)44(51,52)53/h14,16,28,31,35-38H,7-13,15,17-27,29-30H2,1-6H3
• InChIKey: MYUVYQBURTXXRY-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 49.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	926.15
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine?

The IUPAC name of N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine (CID 137398837) is N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine.

What is the SMILES notation for N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine?

The canonical SMILES for N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine is COCC(CCCCCCSSC(C)(C)CCN(C)CCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC12)COC.

What is the InChIKey of N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine?

The InChIKey is MYUVYQBURTXXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68F9NO5S2/c1-39(2,61-60-27-10-8-7-9-12-31(29-55-5)30-56-6)21-22-54(4)23-26-57-33-14-16-34-32(28-33)13-15-36-35(34)19-20-40(3)37(36)17-18-38(40)58-24-11-25-59-41(42(45,46)47,43(48,49)50)44(51,52)53/h14,16,28,31,35-38H,7-13,15,17-27,29-30H2,1-6H3.

What are the key properties of N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine?

N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine has a molecular weight of 926.15 g/mol, XLogP of 12.48, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]-3-[[8-methoxy-7-(methoxymethyl)octyl]disulfanyl]-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 137398837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).