[(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

C51H74O8 — CID 162852012

About [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

[(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate (PubChem CID 162852012) has the molecular formula C51H74O8 and a molecular weight of 815.14 g/mol. Its IUPAC name is [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate.

Molecular Properties

• Compound Name: [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate
• PubChem CID: 162852012
• Molecular Formula: C51H74O8
• Molecular Weight: 815.14 g/mol
• Exact Mass: 814.54
• IUPAC Name: [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate
• SMILES: CC(=CCCC(C)=CCCC(=CCc1cc(O)ccc1O)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@@](C)(O)CO)CO
• InChI: InChI=1S/C51H74O8/c1-33(12-10-14-34(2)31-52)13-11-15-36(17-18-37-30-38(54)19-21-42(37)55)46(57)59-45(51(9,58)32-53)23-16-35(3)39-24-28-50(8)41-20-22-43-47(4,5)44(56)26-27-48(43,6)40(41)25-29-49(39,50)7/h13-14,17,19-21,25,30,35,39,43,45,52-55,58H,10-12,15-16,18,22-24,26-29,31-32H2,1-9H3/t35-,39-,43+,45+,48-,49-,50+,51+/m1/s1
• InChIKey: XESIYWREAFIQIZ-CKTHWKAISA-N
• XLogP: 10.18
• TPSA: 144.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.14
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate?

The IUPAC name of [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate (CID 162852012) is [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate.

What is the SMILES notation for [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate?

The canonical SMILES for [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate is CC(=CCCC(C)=CCCC(=CCc1cc(O)ccc1O)C(=O)O[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C)[C@@](C)(O)CO)CO.

What is the InChIKey of [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate?

The InChIKey is XESIYWREAFIQIZ-CKTHWKAISA-N. The full InChI is InChI=1S/C51H74O8/c1-33(12-10-14-34(2)31-52)13-11-15-36(17-18-37-30-38(54)19-21-42(37)55)46(57)59-45(51(9,58)32-53)23-16-35(3)39-24-28-50(8)41-20-22-43-47(4,5)44(56)26-27-48(43,6)40(41)25-29-49(39,50)7/h13-14,17,19-21,25,30,35,39,43,45,52-55,58H,10-12,15-16,18,22-24,26-29,31-32H2,1-9H3/t35-,39-,43+,45+,48-,49-,50+,51+/m1/s1.

What are the key properties of [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate?

[(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate has a molecular weight of 815.14 g/mol, XLogP of 10.18, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,6R)-1,2-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]heptan-3-yl] 2-[2-(2,5-dihydroxyphenyl)ethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate is sourced from PubChem (CID 162852012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).