[(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C39H59F3O9 — CID 10580773

About [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10580773) has the molecular formula C39H59F3O9 and a molecular weight of 728.89 g/mol. Its IUPAC name is [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 10580773
• Molecular Formula: C39H59F3O9
• Molecular Weight: 728.89 g/mol
• Exact Mass: 728.41
• IUPAC Name: [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CCC(CC[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C)[C@@](C)(O)COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C39H59F3O9/c1-7-24(35(5,47)22-51-32(46)38(50-6,39(40,41)42)25-11-9-8-10-12-25)14-13-23(2)27-19-28(44)31-33(27,3)17-16-29-34(4)18-15-26(43)20-37(34,49)30(45)21-36(29,31)48/h8-12,23-24,26-31,43-45,47-49H,7,13-22H2,1-6H3/t23-,24?,26+,27-,28+,29-,30-,31-,33-,34-,35+,36+,37+,38-/m1/s1
• InChIKey: MSNZESURQYOALG-OSSJJBFJSA-N
• XLogP: 5.02
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.89
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10580773) is [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCC(CC[C@@H](C)[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H](O)[C@@]2(O)C[C@@H](O)CC[C@]12C)[C@@](C)(O)COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is MSNZESURQYOALG-OSSJJBFJSA-N. The full InChI is InChI=1S/C39H59F3O9/c1-7-24(35(5,47)22-51-32(46)38(50-6,39(40,41)42)25-11-9-8-10-12-25)14-13-23(2)27-19-28(44)31-33(27,3)17-16-29-34(4)18-15-26(43)20-37(34,49)30(45)21-36(29,31)48/h8-12,23-24,26-31,43-45,47-49H,7,13-22H2,1-6H3/t23-,24?,26+,27-,28+,29-,30-,31-,33-,34-,35+,36+,37+,38-/m1/s1.

What are the key properties of [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 728.89 g/mol, XLogP of 5.02, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8S,9R,10R,13R,14S,15S,17R)-3,5,6,8,15-pentahydroxy-10,13-dimethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10580773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).