1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate

C32H51F3O7 — CID 178033707

About 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate

1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate (PubChem CID 178033707) has the molecular formula C32H51F3O7 and a molecular weight of 604.75 g/mol. Its IUPAC name is 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate.

Molecular Properties

• Compound Name: 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate
• PubChem CID: 178033707
• Molecular Formula: C32H51F3O7
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.36
• IUPAC Name: 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate
• SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)OC(=O)CCCC(=O)OCC(O)CO
• InChI: InChI=1S/C32H51F3O7/c1-19(20(2)42-28(39)7-5-6-27(38)41-18-22(37)17-36)24-10-11-25-23-9-8-21-16-31(40,32(33,34)35)15-14-29(21,3)26(23)12-13-30(24,25)4/h19-26,36-37,40H,5-18H2,1-4H3/t19-,20-,21-,22?,23+,24-,25+,26+,29+,30-,31-/m1/s1
• InChIKey: GRKAXDBBJKNRAZ-WNAUWDJTSA-N
• XLogP: 5.57
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate?

The IUPAC name of 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate (CID 178033707) is 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate.

What is the SMILES notation for 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate?

The canonical SMILES for 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate is C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)OC(=O)CCCC(=O)OCC(O)CO.

What is the InChIKey of 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate?

The InChIKey is GRKAXDBBJKNRAZ-WNAUWDJTSA-N. The full InChI is InChI=1S/C32H51F3O7/c1-19(20(2)42-28(39)7-5-6-27(38)41-18-22(37)17-36)24-10-11-25-23-9-8-21-16-31(40,32(33,34)35)15-14-29(21,3)26(23)12-13-30(24,25)4/h19-26,36-37,40H,5-18H2,1-4H3/t19-,20-,21-,22?,23+,24-,25+,26+,29+,30-,31-/m1/s1.

What are the key properties of 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate?

1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate has a molecular weight of 604.75 g/mol, XLogP of 5.57, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2,3-dihydroxypropyl) 5-O-[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl] pentanedioate is sourced from PubChem (CID 178033707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).