(2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C41H56F3N3O6 — CID 177015754

About (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 177015754) has the molecular formula C41H56F3N3O6 and a molecular weight of 743.91 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
• PubChem CID: 177015754
• Molecular Formula: C41H56F3N3O6
• Molecular Weight: 743.91 g/mol
• Exact Mass: 743.41
• IUPAC Name: (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
• SMILES: C[C@]12CC[C@@H]3c4ccc(OC5CCC(C6CCC(C7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7Nc7cncc(C(F)(F)F)n7)CC6)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O
• InChI: InChI=1S/C41H56F3N3O6/c1-40-17-16-29-28-13-11-27(18-25(28)8-12-30(29)31(40)14-15-34(40)49)52-26-9-6-23(7-10-26)22-2-4-24(5-3-22)39-36(38(51)37(50)32(21-48)53-39)47-35-20-45-19-33(46-35)41(42,43)44/h11,13,18-20,22-24,26,29-32,34,36-39,48-51H,2-10,12,14-17,21H2,1H3,(H,46,47)/t22?,23?,24?,26?,29-,30-,31+,32-,34+,36-,37+,38-,39?,40+/m1/s1
• InChIKey: CCKCMSXSGNWSCN-YWILGUIWSA-N
• XLogP: 6.42
• TPSA: 137.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.91
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

The IUPAC name of (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 177015754) is (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

What is the SMILES notation for (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

The canonical SMILES for (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is C[C@]12CC[C@@H]3c4ccc(OC5CCC(C6CCC(C7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7Nc7cncc(C(F)(F)F)n7)CC6)CC5)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.

What is the InChIKey of (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

The InChIKey is CCKCMSXSGNWSCN-YWILGUIWSA-N. The full InChI is InChI=1S/C41H56F3N3O6/c1-40-17-16-29-28-13-11-27(18-25(28)8-12-30(29)31(40)14-15-34(40)49)52-26-9-6-23(7-10-26)22-2-4-24(5-3-22)39-36(38(51)37(50)32(21-48)53-39)47-35-20-45-19-33(46-35)41(42,43)44/h11,13,18-20,22-24,26,29-32,34,36-39,48-51H,2-10,12,14-17,21H2,1H3,(H,46,47)/t22?,23?,24?,26?,29-,30-,31+,32-,34+,36-,37+,38-,39?,40+/m1/s1.

What are the key properties of (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?

(2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 743.91 g/mol, XLogP of 6.42, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4R,5R)-2-(hydroxymethyl)-6-[4-[4-[[(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]cyclohexyl]cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 177015754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).