[(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H55F3O6 — CID 100916099

About [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 100916099) has the molecular formula C40H55F3O6 and a molecular weight of 688.87 g/mol. Its IUPAC name is [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

• Compound Name: [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• PubChem CID: 100916099
• Molecular Formula: C40H55F3O6
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.40
• IUPAC Name: [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
• SMILES: CO[C@@](C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(C)(C)O)(c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C40H55F3O6/c1-24(15-16-31(35(4,5)47)49-33(46)39(48-9,40(41,42)43)25-13-11-10-12-14-25)26-17-22-38(8)32-27(18-21-37(26,38)7)36(6)20-19-30(45)34(2,3)29(36)23-28(32)44/h10-14,24,26,29,31,47H,15-23H2,1-9H3/t24-,26-,29+,31+,36-,37-,38+,39-/m1/s1
• InChIKey: KOPZGIHRKYQXCH-CVJNFQIGSA-N
• XLogP: 8.69
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The IUPAC name of [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 100916099) is [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

What is the SMILES notation for [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The canonical SMILES for [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O)C(C)(C)O)(c1ccccc1)C(F)(F)F.

What is the InChIKey of [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

The InChIKey is KOPZGIHRKYQXCH-CVJNFQIGSA-N. The full InChI is InChI=1S/C40H55F3O6/c1-24(15-16-31(35(4,5)47)49-33(46)39(48-9,40(41,42)43)25-13-11-10-12-14-25)26-17-22-38(8)32-27(18-21-37(26,38)7)36(6)20-19-30(45)34(2,3)29(36)23-28(32)44/h10-14,24,26,29,31,47H,15-23H2,1-9H3/t24-,26-,29+,31+,36-,37-,38+,39-/m1/s1.

What are the key properties of [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?

[(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 688.87 g/mol, XLogP of 8.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-2-hydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7-dioxo-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 100916099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).