[8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium

C43H69F6NO7PS2+ — CID 137465506

About [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium

[8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium (PubChem CID 137465506) has the molecular formula C43H69F6NO7PS2+ and a molecular weight of 921.12 g/mol. Its IUPAC name is [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium
• PubChem CID: 137465506
• Molecular Formula: C43H69F6NO7PS2+
• Molecular Weight: 921.12 g/mol
• Exact Mass: 920.42
• IUPAC Name: [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium
• SMILES: COCC(CCCCCCSSC(C)(C)CCN(C)CCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C)(C(F)(F)F)C(F)(F)F)CCC12)CO[P+](=O)O
• InChI: InChI=1S/C43H68F6NO7PS2/c1-39(2,60-59-27-10-8-7-9-12-31(29-53-6)30-57-58(51)52)21-22-50(5)23-26-54-33-14-16-34-32(28-33)13-15-36-35(34)19-20-40(3)37(36)17-18-38(40)55-24-11-25-56-41(4,42(44,45)46)43(47,48)49/h14,16,28,31,35-38H,7-13,15,17-27,29-30H2,1-6H3/p+1
• InChIKey: SBGDWYCKDUOGSR-UHFFFAOYSA-O
• XLogP: 11.96
• TPSA: 86.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	921.12
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium?

The IUPAC name of [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium (CID 137465506) is [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium.

What is the SMILES notation for [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium?

The canonical SMILES for [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium is COCC(CCCCCCSSC(C)(C)CCN(C)CCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C)(C(F)(F)F)C(F)(F)F)CCC12)CO[P+](=O)O.

What is the InChIKey of [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium?

The InChIKey is SBGDWYCKDUOGSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H68F6NO7PS2/c1-39(2,60-59-27-10-8-7-9-12-31(29-53-6)30-57-58(51)52)21-22-50(5)23-26-54-33-14-16-34-32(28-33)13-15-36-35(34)19-20-40(3)37(36)17-18-38(40)55-24-11-25-56-41(4,42(44,45)46)43(47,48)49/h14,16,28,31,35-38H,7-13,15,17-27,29-30H2,1-6H3/p+1.

What are the key properties of [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium?

[8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium has a molecular weight of 921.12 g/mol, XLogP of 11.96, 27 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[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]-2-(methoxymethyl)octoxy]-hydroxy-oxophosphanium is sourced from PubChem (CID 137465506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).