[2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate

C51H72O8 — CID 174851247

About [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate

[2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate (PubChem CID 174851247) has the molecular formula C51H72O8 and a molecular weight of 813.13 g/mol. Its IUPAC name is [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate.

Molecular Properties

• Compound Name: [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate
• PubChem CID: 174851247
• Molecular Formula: C51H72O8
• Molecular Weight: 813.13 g/mol
• Exact Mass: 812.52
• IUPAC Name: [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(=C/C(=O)c1cc(O)ccc1O)C(=O)OCC(C)(O)C(O)CCC(C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
• InChI: InChI=1S/C51H72O8/c1-32(2)13-11-14-33(3)15-12-16-35(29-42(54)37-30-36(52)18-20-41(37)53)46(57)59-31-51(10,58)45(56)22-17-34(4)38-23-27-50(9)40-19-21-43-47(5,6)44(55)25-26-48(43,7)39(40)24-28-49(38,50)8/h13,15,18-20,24,29-30,34,38,43,45,52-53,56,58H,11-12,14,16-17,21-23,25-28,31H2,1-10H3/b33-15+,35-29-/t34?,38-,43+,45?,48-,49-,50+,51?/m1/s1
• InChIKey: BYLFTFJYFQNIQK-YJYDJMHVSA-N
• XLogP: 10.85
• TPSA: 141.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.13
LogP ≤ 5	10.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_D(1)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate?

The IUPAC name of [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate (CID 174851247) is [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate.

What is the SMILES notation for [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate?

The canonical SMILES for [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate is CC(C)=CCC/C(C)=C/CC/C(=C/C(=O)c1cc(O)ccc1O)C(=O)OCC(C)(O)C(O)CCC(C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C.

What is the InChIKey of [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate?

The InChIKey is BYLFTFJYFQNIQK-YJYDJMHVSA-N. The full InChI is InChI=1S/C51H72O8/c1-32(2)13-11-14-33(3)15-12-16-35(29-42(54)37-30-36(52)18-20-41(37)53)46(57)59-31-51(10,58)45(56)22-17-34(4)38-23-27-50(9)40-19-21-43-47(5,6)44(55)25-26-48(43,7)39(40)24-28-49(38,50)8/h13,15,18-20,24,29-30,34,38,43,45,52-53,56,58H,11-12,14,16-17,21-23,25-28,31H2,1-10H3/b33-15+,35-29-/t34?,38-,43+,45?,48-,49-,50+,51?/m1/s1.

What are the key properties of [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate?

[2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate has a molecular weight of 813.13 g/mol, XLogP of 10.85, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,3-dihydroxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]heptyl] (2Z,5E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-6,10-dimethylundeca-5,9-dienoate is sourced from PubChem (CID 174851247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).