3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide

C78H95F9N4O12S2 — CID 138586262

About 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide

3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide (PubChem CID 138586262) has the molecular formula C78H95F9N4O12S2 and a molecular weight of 1515.75 g/mol. Its IUPAC name is 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide.

Molecular Properties

• Compound Name: 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide
• PubChem CID: 138586262
• Molecular Formula: C78H95F9N4O12S2
• Molecular Weight: 1515.75 g/mol
• Exact Mass: 1514.62
• IUPAC Name: 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide
• SMILES: COc1ccc(C(OC(OC(c2ccccc2)c2ccc(OC)cc2)[C@@H]2O[C@@H](n3cc(CCC(=O)NCCCCCCSSC(C)(C)CCOc4ccc5c(c4)CCC4C5CC[C@]5(C)[C@@H](OCCN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]45)c(=O)[nH]c3=O)C[C@@H]2O)c2ccccc2)cc1
• InChI: InChI=1S/C78H95F9N4O12S2/c1-73(2,39-43-98-58-31-33-59-54(47-58)25-32-61-60(59)37-38-74(3)62(61)34-35-64(74)99-44-41-90(4)42-45-100-75(76(79,80)81,77(82,83)84)78(85,86)87)105-104-46-16-8-7-15-40-88-65(93)36-26-55-49-91(72(95)89-70(55)94)66-48-63(92)69(101-66)71(102-67(50-17-11-9-12-18-50)52-21-27-56(96-5)28-22-52)103-68(51-19-13-10-14-20-51)53-23-29-57(97-6)30-24-53/h9-14,17-24,27-31,33,47,49,60-64,66-69,71,92H,7-8,15-16,25-26,32,34-46,48H2,1-6H3,(H,88,93)(H,89,94,95)/t60?,61?,62-,63-,64-,66+,67?,68?,69+,71?,74-/m0/s1
• InChIKey: JRTXNUDDSQHNDT-AKHZRUGNSA-N
• XLogP: 15.99
• TPSA: 181.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.75
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide?

The IUPAC name of 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide (CID 138586262) is 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide.

What is the SMILES notation for 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide?

The canonical SMILES for 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide is COc1ccc(C(OC(OC(c2ccccc2)c2ccc(OC)cc2)[C@@H]2O[C@@H](n3cc(CCC(=O)NCCCCCCSSC(C)(C)CCOc4ccc5c(c4)CCC4C5CC[C@]5(C)[C@@H](OCCN(C)CCOC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)CC[C@@H]45)c(=O)[nH]c3=O)C[C@@H]2O)c2ccccc2)cc1.

What is the InChIKey of 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide?

The InChIKey is JRTXNUDDSQHNDT-AKHZRUGNSA-N. The full InChI is InChI=1S/C78H95F9N4O12S2/c1-73(2,39-43-98-58-31-33-59-54(47-58)25-32-61-60(59)37-38-74(3)62(61)34-35-64(74)99-44-41-90(4)42-45-100-75(76(79,80)81,77(82,83)84)78(85,86)87)105-104-46-16-8-7-15-40-88-65(93)36-26-55-49-91(72(95)89-70(55)94)66-48-63(92)69(101-66)71(102-67(50-17-11-9-12-18-50)52-21-27-56(96-5)28-22-52)103-68(51-19-13-10-14-20-51)53-23-29-57(97-6)30-24-53/h9-14,17-24,27-31,33,47,49,60-64,66-69,71,92H,7-8,15-16,25-26,32,34-46,48H2,1-6H3,(H,88,93)(H,89,94,95)/t60?,61?,62-,63-,64-,66+,67?,68?,69+,71?,74-/m0/s1.

What are the key properties of 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide?

3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide has a molecular weight of 1515.75 g/mol, XLogP of 15.99, 36 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(2R,4S,5R)-5-[bis[(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]-N-[6-[[4-[[(13S,14S,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]-2-methylbutan-2-yl]disulfanyl]hexyl]propanamide is sourced from PubChem (CID 138586262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).