6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol

C40H63F6NO4S2 — CID 137398806

About 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol

6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol (PubChem CID 137398806) has the molecular formula C40H63F6NO4S2 and a molecular weight of 800.07 g/mol. Its IUPAC name is 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol.

Molecular Properties

• Compound Name: 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol
• PubChem CID: 137398806
• Molecular Formula: C40H63F6NO4S2
• Molecular Weight: 800.07 g/mol
• Exact Mass: 799.41
• IUPAC Name: 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol
• SMILES: CCCC(OCCN(C)CCO[C@H]1CCC2C3CCc4cc(OCCC(C)(C)SSCCCCCCO)ccc4C3CC[C@@]21C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C40H63F6NO4S2/c1-6-18-38(39(41,42)43,40(44,45)46)51-26-22-47(5)21-25-50-35-16-15-34-33-13-11-29-28-30(12-14-31(29)32(33)17-19-37(34,35)4)49-24-20-36(2,3)53-52-27-10-8-7-9-23-48/h12,14,28,32-35,48H,6-11,13,15-27H2,1-5H3/t32?,33?,34?,35-,37-/m0/s1
• InChIKey: IWBFLIZHBLMAAO-DUQQMSCLSA-N
• XLogP: 11.02
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.07
LogP ≤ 5	11.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol?

The IUPAC name of 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol (CID 137398806) is 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol.

What is the SMILES notation for 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol?

The canonical SMILES for 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol is CCCC(OCCN(C)CCO[C@H]1CCC2C3CCc4cc(OCCC(C)(C)SSCCCCCCO)ccc4C3CC[C@@]21C)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol?

The InChIKey is IWBFLIZHBLMAAO-DUQQMSCLSA-N. The full InChI is InChI=1S/C40H63F6NO4S2/c1-6-18-38(39(41,42)43,40(44,45)46)51-26-22-47(5)21-25-50-35-16-15-34-33-13-11-29-28-30(12-14-31(29)32(33)17-19-37(34,35)4)49-24-20-36(2,3)53-52-27-10-8-7-9-23-48/h12,14,28,32-35,48H,6-11,13,15-27H2,1-5H3/t32?,33?,34?,35-,37-/m0/s1.

What are the key properties of 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol?

6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol has a molecular weight of 800.07 g/mol, XLogP of 11.02, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-methyl-4-[[(13S,17S)-13-methyl-17-[2-[methyl-[2-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxyethyl]amino]ethoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-2-yl]disulfanyl]hexan-1-ol is sourced from PubChem (CID 137398806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).