[(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

C51H72O9 — CID 156580493

IUPAC[(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate
SMILESCC(=CCCC(C)=CCC/C(=C/C(=O)c1cc(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
InChIInChI=1S/C51H72O9/c1-32(12-10-14-33(2)30-52)13-11-15-35(28-42(56)37-29-36(54)17-19-41(37)55)46(58)60-45(51(9,59)31-53)21-16-34(3)38-22-26-50(8)40-18-20-43-47(4,5)44(57)24-25-48(43,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,43,45,52-55,59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3/b32-13?,33-14?,35-28-/t34-,38-,43+,45+,48-,49-,50+,51?/m1/s1
InChIKeyUDYMSQQWPPCJJI-PTQUBOABSA-N
MW829.13 g/mol
LogP9.82
Rot. Bonds17

About [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

[(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate (PubChem CID 156580493) has the molecular formula C51H72O9 and a molecular weight of 829.13 g/mol. Its IUPAC name is [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate.

Molecular Properties

Compound Name[(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate
PubChem CID156580493
Molecular FormulaC51H72O9
Molecular Weight829.13 g/mol
Exact Mass828.52
IUPAC Name[(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate
SMILESCC(=CCCC(C)=CCC/C(=C/C(=O)c1cc(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
InChIInChI=1S/C51H72O9/c1-32(12-10-14-33(2)30-52)13-11-15-35(28-42(56)37-29-36(54)17-19-41(37)55)46(58)60-45(51(9,59)31-53)21-16-34(3)38-22-26-50(8)40-18-20-43-47(4,5)44(57)24-25-48(43,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,43,45,52-55,59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3/b32-13?,33-14?,35-28-/t34-,38-,43+,45+,48-,49-,50+,51?/m1/s1
InChIKeyUDYMSQQWPPCJJI-PTQUBOABSA-N
XLogP9.82
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.13
LogP ≤ 59.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

Analyze [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate?
The IUPAC name of [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate (CID 156580493) is [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate.
What is the SMILES notation for [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate?
The canonical SMILES for [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate is CC(=CCCC(C)=CCC/C(=C/C(=O)c1cc(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 [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate?
The InChIKey is UDYMSQQWPPCJJI-PTQUBOABSA-N. The full InChI is InChI=1S/C51H72O9/c1-32(12-10-14-33(2)30-52)13-11-15-35(28-42(56)37-29-36(54)17-19-41(37)55)46(58)60-45(51(9,59)31-53)21-16-34(3)38-22-26-50(8)40-18-20-43-47(4,5)44(57)24-25-48(43,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,43,45,52-55,59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3/b32-13?,33-14?,35-28-/t34-,38-,43+,45+,48-,49-,50+,51?/m1/s1.
What are the key properties of [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate?
[(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate has a molecular weight of 829.13 g/mol, XLogP of 9.82, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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] (2Z)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate is sourced from PubChem (CID 156580493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).