5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione

C55H82F6N2O9S2 — CID 157185907

About 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione

5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione (PubChem CID 157185907) has the molecular formula C55H82F6N2O9S2 and a molecular weight of 1093.39 g/mol. Its IUPAC name is 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

• Compound Name: 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione
• PubChem CID: 157185907
• Molecular Formula: C55H82F6N2O9S2
• Molecular Weight: 1093.39 g/mol
• Exact Mass: 1092.54
• IUPAC Name: 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione
• SMILES: COCC1OC(N2C=C(CCC(=O)CCCCCCCSSC(C)(C)CCN(C)CCOc3ccc4c(c3)CCC3C4CCC4(C)C(OCCCOC(C)(C(F)(F)F)C(F)(F)F)CCC34)C(=O)CC2=O)CC1OC
• InChI: InChI=1S/C55H82F6N2O9S2/c1-51(2,74-73-31-12-10-8-9-11-14-39(64)17-15-38-35-63(49(66)33-45(38)65)50-34-46(68-7)47(72-50)36-67-6)25-26-62(5)27-30-69-40-18-20-41-37(32-40)16-19-43-42(41)23-24-52(3)44(43)21-22-48(52)70-28-13-29-71-53(4,54(56,57)58)55(59,60)61/h18,20,32,35,42-44,46-48,50H,8-17,19,21-31,33-34,36H2,1-7H3
• InChIKey: APCPVLHBZJSZOB-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 113.07 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1093.39
LogP ≤ 5	12.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione?

The IUPAC name of 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione (CID 157185907) is 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione.

What is the SMILES notation for 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione?

The canonical SMILES for 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione is COCC1OC(N2C=C(CCC(=O)CCCCCCCSSC(C)(C)CCN(C)CCOc3ccc4c(c3)CCC3C4CCC4(C)C(OCCCOC(C)(C(F)(F)F)C(F)(F)F)CCC34)C(=O)CC2=O)CC1OC.

What is the InChIKey of 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione?

The InChIKey is APCPVLHBZJSZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H82F6N2O9S2/c1-51(2,74-73-31-12-10-8-9-11-14-39(64)17-15-38-35-63(49(66)33-45(38)65)50-34-46(68-7)47(72-50)36-67-6)25-26-62(5)27-30-69-40-18-20-41-37(32-40)16-19-43-42(41)23-24-52(3)44(43)21-22-48(52)70-28-13-29-71-53(4,54(56,57)58)55(59,60)61/h18,20,32,35,42-44,46-48,50H,8-17,19,21-31,33-34,36H2,1-7H3.

What are the key properties of 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione?

5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione has a molecular weight of 1093.39 g/mol, XLogP of 12.23, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[10-[[4-[2-[[17-[3-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl-methylamino]-2-methylbutan-2-yl]disulfanyl]-3-oxodecyl]-1-[4-methoxy-5-(methoxymethyl)oxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 157185907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).