2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide

C37H51F9N2O4S2 — CID 134590296

About 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide

2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide (PubChem CID 134590296) has the molecular formula C37H51F9N2O4S2 and a molecular weight of 822.94 g/mol. Its IUPAC name is 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide
• PubChem CID: 134590296
• Molecular Formula: C37H51F9N2O4S2
• Molecular Weight: 822.94 g/mol
• Exact Mass: 822.31
• IUPAC Name: 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide
• SMILES: COC1CCC(SSCCCOc2ccc3c(c2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3N(C)C(=O)CN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C1
• InChI: InChI=1S/C37H51F9N2O4S2/c1-33-15-14-28-27-11-8-25(51-17-5-19-53-54-26-9-7-24(21-26)50-4)20-23(27)6-10-29(28)30(33)12-13-31(33)48(3)32(49)22-47(2)16-18-52-34(35(38,39)40,36(41,42)43)37(44,45)46/h8,11,20,24,26,28-31H,5-7,9-10,12-19,21-22H2,1-4H3/t24?,26?,28?,29?,30?,31-,33-/m0/s1
• InChIKey: VITFRUNQZPVYON-UEDBVADESA-N
• XLogP: 9.46
• TPSA: 51.24 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.94
LogP ≤ 5	9.46
H-Bond Donors ≤ 5	0
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 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide?

The IUPAC name of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide (CID 134590296) is 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide.

What is the SMILES notation for 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide?

The canonical SMILES for 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide is COC1CCC(SSCCCOc2ccc3c(c2)CCC2C3CC[C@@]3(C)C2CC[C@@H]3N(C)C(=O)CN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)C1.

What is the InChIKey of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide?

The InChIKey is VITFRUNQZPVYON-UEDBVADESA-N. The full InChI is InChI=1S/C37H51F9N2O4S2/c1-33-15-14-28-27-11-8-25(51-17-5-19-53-54-26-9-7-24(21-26)50-4)20-23(27)6-10-29(28)30(33)12-13-31(33)48(3)32(49)22-47(2)16-18-52-34(35(38,39)40,36(41,42)43)37(44,45)46/h8,11,20,24,26,28-31H,5-7,9-10,12-19,21-22H2,1-4H3/t24?,26?,28?,29?,30?,31-,33-/m0/s1.

What are the key properties of 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide?

2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide has a molecular weight of 822.94 g/mol, XLogP of 9.46, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]-N-[(13S,17S)-3-[3-[(3-methoxycyclopentyl)disulfanyl]propoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-N-methylacetamide is sourced from PubChem (CID 134590296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).