methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate

C33H41NO8 — CID 67734688

IUPACmethyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)/C=C/c1c(C(C)C)nc(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)OC)c1-c1ccccc1
InChIInChI=1S/C33H41NO8/c1-20(2)32-27(14-12-23(35)16-25(37)18-29(39)41-5)31(22-10-8-7-9-11-22)28(33(34-32)21(3)4)15-13-24(36)17-26(38)19-30(40)42-6/h7-15,20-21,23-24,35-36H,16-19H2,1-6H3/b14-12+,15-13+
InChIKeyMSNZHDMVKDENPE-QUMQEAAQSA-N
MW579.69 g/mol
LogP4.79
Rot. Bonds15

About methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate

methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate (PubChem CID 67734688) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate
PubChem CID67734688
Molecular FormulaC33H41NO8
Molecular Weight579.69 g/mol
Exact Mass579.28
IUPAC Namemethyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate
SMILESCOC(=O)CC(=O)CC(O)/C=C/c1c(C(C)C)nc(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)OC)c1-c1ccccc1
InChIInChI=1S/C33H41NO8/c1-20(2)32-27(14-12-23(35)16-25(37)18-29(39)41-5)31(22-10-8-7-9-11-22)28(33(34-32)21(3)4)15-13-24(36)17-26(38)19-30(40)42-6/h7-15,20-21,23-24,35-36H,16-19H2,1-6H3/b14-12+,15-13+
InChIKeyMSNZHDMVKDENPE-QUMQEAAQSA-N
XLogP4.79
TPSA140.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
CID 54395611
ethane;methyl (E)-5-hydroxy-3-oxo-7-(2,5,6-trimethyl-4-phenyl-3-pyridinyl)hept-6-enoate
CID 54395610
methyl 7-[4-(4-fluorophenyl)-5-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3,5-dihydroxyhept-6-enoate
CID 172810966
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
methyl 7-[1-ethylsulfonyl-4-(4-fluorophenyl)-5-methyl-2-propan-2-ylpyrrol-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 67751615
(E)-7-(6-chloro-4-phenyl-2-propan-2-ylquinolin-3-yl)-3,5-dihydroxyhept-6-enoic acid
CID 15125440
(E,3R,5S)-3,5-dihydroxy-7-[4-(4-hydroxyphenyl)-5-(methoxymethyl)-2,6-di(propan-2-yl)-3-pyridinyl]hept-6-enoic acid
CID 135514466
(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid
CID 57494130
ethyl (Z,5R)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-5-hydroxy-3-oxohept-6-enoate
CID 97041195
(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404331
(E,3S,5R)-7-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14229349
tert-butyl (5S)-7-[2-(ethylsulfonylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
CID 91491069

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate?
The IUPAC name of methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate (CID 67734688) is methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate.
What is the SMILES notation for methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate?
The canonical SMILES for methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate is COC(=O)CC(=O)CC(O)/C=C/c1c(C(C)C)nc(C(C)C)c(/C=C/C(O)CC(=O)CC(=O)OC)c1-c1ccccc1.
What is the InChIKey of methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate?
The InChIKey is MSNZHDMVKDENPE-QUMQEAAQSA-N. The full InChI is InChI=1S/C33H41NO8/c1-20(2)32-27(14-12-23(35)16-25(37)18-29(39)41-5)31(22-10-8-7-9-11-22)28(33(34-32)21(3)4)15-13-24(36)17-26(38)19-30(40)42-6/h7-15,20-21,23-24,35-36H,16-19H2,1-6H3/b14-12+,15-13+.
What are the key properties of methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate?
methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate has a molecular weight of 579.69 g/mol, XLogP of 4.79, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-hydroxy-7-[5-[(E)-3-hydroxy-7-methoxy-5,7-dioxohept-1-enyl]-4-phenyl-2,6-di(propan-2-yl)-3-pyridinyl]-3-oxohept-6-enoate is sourced from PubChem (CID 67734688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).