3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile

C50H82F6N3O5PS2 — CID 137398849

About 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile (PubChem CID 137398849) has the molecular formula C50H82F6N3O5PS2 and a molecular weight of 1014.32 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile
• PubChem CID: 137398849
• Molecular Formula: C50H82F6N3O5PS2
• Molecular Weight: 1014.32 g/mol
• Exact Mass: 1013.53
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile
• SMILES: CCCC(OCCCO[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCN(C)CCC(C)(C)SSCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)ccc4[C@H]3CC[C@]12C)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C50H82F6N3O5PS2/c1-10-24-48(49(51,52)53,50(54,55)56)62-31-16-30-61-45-22-21-44-43-19-17-39-36-40(18-20-41(39)42(43)23-25-47(44,45)8)60-34-29-58(9)28-26-46(6,7)67-66-35-14-12-11-13-32-63-65(64-33-15-27-57)59(37(2)3)38(4)5/h18,20,36-38,42-45H,10-17,19,21-26,28-35H2,1-9H3/t42-,43-,44+,45+,47+,65?/m1/s1
• InChIKey: LNILXYHELSLTIE-SXHGXBLHSA-N
• XLogP: 14.71
• TPSA: 76.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 31
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.32
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile (CID 137398849) is 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile is CCCC(OCCCO[C@H]1CC[C@H]2[C@@H]3CCc4cc(OCCN(C)CCC(C)(C)SSCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)ccc4[C@H]3CC[C@]12C)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile?

The InChIKey is LNILXYHELSLTIE-SXHGXBLHSA-N. The full InChI is InChI=1S/C50H82F6N3O5PS2/c1-10-24-48(49(51,52)53,50(54,55)56)62-31-16-30-61-45-22-21-44-43-19-17-39-36-40(18-20-41(39)42(43)23-25-47(44,45)8)60-34-29-58(9)28-26-46(6,7)67-66-35-14-12-11-13-32-63-65(64-33-15-27-57)59(37(2)3)38(4)5/h18,20,36-38,42-45H,10-17,19,21-26,28-35H2,1-9H3/t42-,43-,44+,45+,47+,65?/m1/s1.

What are the key properties of 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile has a molecular weight of 1014.32 g/mol, XLogP of 14.71, 31 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[6-[[2-methyl-4-[methyl-[2-[[(8R,9S,13S,14S,17S)-13-methyl-17-[3-[1,1,1-trifluoro-2-(trifluoromethyl)pentan-2-yl]oxypropoxy]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]ethyl]amino]butan-2-yl]disulfanyl]hexoxy]phosphanyl]oxypropanenitrile is sourced from PubChem (CID 137398849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).