3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile

C76H97F9N2O11 — CID 145260985

About 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile

3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile (PubChem CID 145260985) has the molecular formula C76H97F9N2O11 and a molecular weight of 1385.60 g/mol. Its IUPAC name is 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile
• PubChem CID: 145260985
• Molecular Formula: C76H97F9N2O11
• Molecular Weight: 1385.60 g/mol
• Exact Mass: 1384.69
• IUPAC Name: 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)C(CCCCCOCc4ccc5c(c4)CCC4C5CCC5(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC45)CC3=O)CC2OC(OCCC#N)C(CC(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C76H97F9N2O11/c1-48(2)41-62(49(3)4)70(94-38-15-36-86)98-64-44-68(97-65(64)47-96-72(54-18-12-9-13-19-54,55-22-26-57(90-7)27-23-55)56-24-28-58(91-8)29-25-56)87-45-50(5)69(89)53(43-67(87)88)17-11-10-14-37-92-46-51-20-30-59-52(42-51)21-31-61-60(59)34-35-71(6)63(61)32-33-66(71)93-39-16-40-95-73(74(77,78)79,75(80,81)82)76(83,84)85/h9,12-13,18-20,22-30,42,48-50,53,60-66,68,70H,10-11,14-17,21,31-35,37-41,43-47H2,1-8H3/t50?,53?,60?,61?,62?,63?,64?,65-,66?,68-,70?,71?/m1/s1
• InChIKey: XXVOPRWHLXHBKJ-ITOLWUKVSA-N
• XLogP: 16.99
• TPSA: 144.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.60
LogP ≤ 5	16.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile?

The IUPAC name of 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile (CID 145260985) is 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile.

What is the SMILES notation for 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile?

The canonical SMILES for 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile is COc1ccc(C(OC[C@H]2O[C@@H](N3CC(C)C(=O)C(CCCCCOCc4ccc5c(c4)CCC4C5CCC5(C)C(OCCCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CCC45)CC3=O)CC2OC(OCCC#N)C(CC(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile?

The InChIKey is XXVOPRWHLXHBKJ-ITOLWUKVSA-N. The full InChI is InChI=1S/C76H97F9N2O11/c1-48(2)41-62(49(3)4)70(94-38-15-36-86)98-64-44-68(97-65(64)47-96-72(54-18-12-9-13-19-54,55-22-26-57(90-7)27-23-55)56-24-28-58(91-8)29-25-56)87-45-50(5)69(89)53(43-67(87)88)17-11-10-14-37-92-46-51-20-30-59-52(42-51)21-31-61-60(59)34-35-71(6)63(61)32-33-66(71)93-39-16-40-95-73(74(77,78)79,75(80,81)82)76(83,84)85/h9,12-13,18-20,22-30,42,48-50,53,60-66,68,70H,10-11,14-17,21,31-35,37-41,43-47H2,1-8H3/t50?,53?,60?,61?,62?,63?,64?,65-,66?,68-,70?,71?/m1/s1.

What are the key properties of 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile?

3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile has a molecular weight of 1385.60 g/mol, XLogP of 16.99, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[4-[5-[[17-[3-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxypropoxy]-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]methoxy]pentyl]-6-methyl-2,5-dioxoazepan-1-yl]oxolan-3-yl]oxy-4-methyl-2-propan-2-ylpentoxy]propanenitrile is sourced from PubChem (CID 145260985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).