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

C39H59F3O9 — CID 10509136

IUPAC[(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCC(CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@](C)(O)COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C39H59F3O9/c1-7-23(36(5,48)21-51-33(47)38(50-6,39(40,41)42)24-11-9-8-10-12-24)14-13-22(2)29-31(45)32(46)30-26-19-28(44)37(49)20-25(43)15-18-35(37,4)27(26)16-17-34(29,30)3/h8-12,22-23,25-32,43-46,48-49H,7,13-21H2,1-6H3/t22-,23?,25+,26-,27+,28-,29+,30-,31-,32-,34-,35-,36+,37+,38-/m1/s1
InChIKeyQIKVLGMVBBEZCD-HUGPAICYSA-N
MW728.89 g/mol
LogP4.87
Rot. Bonds11

About [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10509136) 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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10509136
Molecular FormulaC39H59F3O9
Molecular Weight728.89 g/mol
Exact Mass728.41
IUPAC Name[(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCC(CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@](C)(O)COC(=O)[C@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C39H59F3O9/c1-7-23(36(5,48)21-51-33(47)38(50-6,39(40,41)42)24-11-9-8-10-12-24)14-13-22(2)29-31(45)32(46)30-26-19-28(44)37(49)20-25(43)15-18-35(37,4)27(26)16-17-34(29,30)3/h8-12,22-23,25-32,43-46,48-49H,7,13-21H2,1-6H3/t22-,23?,25+,26-,27+,28-,29+,30-,31-,32-,34-,35-,36+,37+,38-/m1/s1
InChIKeyQIKVLGMVBBEZCD-HUGPAICYSA-N
XLogP4.87
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.89
LogP ≤ 54.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10509136) is [(2R,3R,6R)-3-ethyl-2-hydroxy-2-methyl-6-[(3S,5R,6R,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCC(CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is QIKVLGMVBBEZCD-HUGPAICYSA-N. The full InChI is InChI=1S/C39H59F3O9/c1-7-23(36(5,48)21-51-33(47)38(50-6,39(40,41)42)24-11-9-8-10-12-24)14-13-22(2)29-31(45)32(46)30-26-19-28(44)37(49)20-25(43)15-18-35(37,4)27(26)16-17-34(29,30)3/h8-12,22-23,25-32,43-46,48-49H,7,13-21H2,1-6H3/t22-,23?,25+,26-,27+,28-,29+,30-,31-,32-,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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[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 4.87, 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,8R,9S,10R,13R,14S,15R,16R,17R)-3,5,6,15,16-pentahydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10509136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).