3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol

C98H135F27N5O12P — CID 159051304

About 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol

3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol (PubChem CID 159051304) has the molecular formula C98H135F27N5O12P and a molecular weight of 2119.10 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol
• PubChem CID: 159051304
• Molecular Formula: C98H135F27N5O12P
• Molecular Weight: 2119.10 g/mol
• Exact Mass: 2117.94
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol
• SMILES: CC(C)N(C(C)C)P(OCCC#N)OCCCCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OCCN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.CN(CCO[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.CN(CCO[C@H]1CCC2C3CCc4cc(OCCCCO)ccc4C3CC[C@@]21C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C40H59F9N3O5P.C31H42F9NO4.C27H34F9NO3/c1-27(2)52(28(3)4)58(57-23-9-18-50)56-22-8-7-21-53-30-11-13-31-29(26-30)10-12-33-32(31)16-17-36(5)34(33)14-15-35(36)54-24-19-51(6)20-25-55-37(38(41,42)43,39(44,45)46)40(47,48)49;1-27-12-11-23-22-8-6-21(43-16-4-3-15-42)19-20(22)5-7-24(23)25(27)9-10-26(27)44-17-13-41(2)14-18-45-28(29(32,33)34,30(35,36)37)31(38,39)40;1-23-10-9-19-18-6-4-17(38)15-16(18)3-5-20(19)21(23)7-8-22(23)39-13-11-37(2)12-14-40-24(25(28,29)30,26(31,32)33)27(34,35)36/h11,13,26-28,32-35H,7-10,12,14-17,19-25H2,1-6H3;6,8,19,23-26,42H,3-5,7,9-18H2,1-2H3;4,6,15,19-22,38H,3,5,7-14H2,1-2H3/t32?,33?,34?,35-,36-,58?;23?,24?,25?,26-,27-;19?,20?,21?,22-,23-/m000/s1
• InChIKey: JXHKZYIFIPZEAM-JDYLAEDJSA-N
• XLogP: 25.21
• TPSA: 169.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 42
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2119.10
LogP ≤ 5	25.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol (CID 159051304) is 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol is CC(C)N(C(C)C)P(OCCC#N)OCCCCOc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OCCN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.CN(CCO[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.CN(CCO[C@H]1CCC2C3CCc4cc(OCCCCO)ccc4C3CC[C@@]21C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol?

The InChIKey is JXHKZYIFIPZEAM-JDYLAEDJSA-N. The full InChI is InChI=1S/C40H59F9N3O5P.C31H42F9NO4.C27H34F9NO3/c1-27(2)52(28(3)4)58(57-23-9-18-50)56-22-8-7-21-53-30-11-13-31-29(26-30)10-12-33-32(31)16-17-36(5)34(33)14-15-35(36)54-24-19-51(6)20-25-55-37(38(41,42)43,39(44,45)46)40(47,48)49;1-27-12-11-23-22-8-6-21(43-16-4-3-15-42)19-20(22)5-7-24(23)25(27)9-10-26(27)44-17-13-41(2)14-18-45-28(29(32,33)34,30(35,36)37)31(38,39)40;1-23-10-9-19-18-6-4-17(38)15-16(18)3-5-20(19)21(23)7-8-22(23)39-13-11-37(2)12-14-40-24(25(28,29)30,26(31,32)33)27(34,35)36/h11,13,26-28,32-35H,7-10,12,14-17,19-25H2,1-6H3;6,8,19,23-26,42H,3-5,7,9-18H2,1-2H3;4,6,15,19-22,38H,3,5,7-14H2,1-2H3/t32?,33?,34?,35-,36-,58?;23?,24?,25?,26-,27-;19?,20?,21?,22-,23-/m000/s1.

What are the key properties of 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol?

3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol has a molecular weight of 2119.10 g/mol, XLogP of 25.21, 42 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butoxy]phosphanyl]oxypropanenitrile;(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol;4-[[(13S,17S)-17-[2-[2-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyethyl-methylamino]ethoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]butan-1-ol is sourced from PubChem (CID 159051304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).