methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen

C38H61NO8S — CID 160669791

IUPACmethane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen
SMILESC.C.C.C.COC(CCc1ccccc1)C(C(C)=O)C(=O)Nc1ccccc1S(=O)(=O)OC.COC(CCc1ccccc1)CC(C)=O.[H][H]
InChIInChI=1S/C21H25NO6S.C13H18O2.4CH4.H2/c1-15(23)20(18(27-2)14-13-16-9-5-4-6-10-16)21(24)22-17-11-7-8-12-19(17)29(25,26)28-3;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;;/h4-12,18,20H,13-14H2,1-3H3,(H,22,24);3-7,13H,8-10H2,1-2H3;4*1H4;1H
InChIKeyRMTVZDHYRIJVDE-UHFFFAOYSA-N
MW691.97 g/mol
LogP8.22
Rot. Bonds16

About methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen

methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen (PubChem CID 160669791) has the molecular formula C38H61NO8S and a molecular weight of 691.97 g/mol. Its IUPAC name is methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen.

Molecular Properties

Compound Namemethane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen
PubChem CID160669791
Molecular FormulaC38H61NO8S
Molecular Weight691.97 g/mol
Exact Mass691.41
IUPAC Namemethane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen
SMILESC.C.C.C.COC(CCc1ccccc1)C(C(C)=O)C(=O)Nc1ccccc1S(=O)(=O)OC.COC(CCc1ccccc1)CC(C)=O.[H][H]
InChIInChI=1S/C21H25NO6S.C13H18O2.4CH4.H2/c1-15(23)20(18(27-2)14-13-16-9-5-4-6-10-16)21(24)22-17-11-7-8-12-19(17)29(25,26)28-3;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;;/h4-12,18,20H,13-14H2,1-3H3,(H,22,24);3-7,13H,8-10H2,1-2H3;4*1H4;1H
InChIKeyRMTVZDHYRIJVDE-UHFFFAOYSA-N
XLogP8.22
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.97
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride
CID 160771367
6-(benzenesulfonyl)-4-methoxyhexan-2-one;methane;4-(3-methoxy-5-oxohexyl)benzoic acid
CID 158816498
methane;[1-(2-methoxysulfonylanilino)-1,4-dioxopentan-3-yl] 2-methoxy-2-phenylacetate;molecular hydrogen
CID 160988818
[3-[2-(2-methoxysulfonylanilino)-2-oxoethyl]-5-oxohexyl] 2-methoxypropanoate
CID 58749996
(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylpentanoate
CID 58602309
[9-(2-methoxysulfonylanilino)-2,9-dioxononan-3-yl] 2-methoxypropanoate;molecular hydrogen
CID 159295732
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methane;4-methoxy-5-phenylmethoxypentan-2-one
CID 159731500
4-amino-N-(2-ethylsulfonylphenyl)-3-methoxybutanamide
CID 103154459
3-acetyl-4-methoxy-6-phenoxyhexanoic acid;deuterium monohydride;methane;4-methoxy-6-phenoxyhexan-2-one
CID 161036943
4-amino-3-methoxy-N-[2-(methylsulfamoyl)phenyl]butanamide
CID 103154438
4-(methylamino)-6-phenylhexan-2-one
CID 10420495

Frequently Asked Questions

What is the IUPAC name of methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen?
The IUPAC name of methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen (CID 160669791) is methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen.
What is the SMILES notation for methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen?
The canonical SMILES for methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen is C.C.C.C.COC(CCc1ccccc1)C(C(C)=O)C(=O)Nc1ccccc1S(=O)(=O)OC.COC(CCc1ccccc1)CC(C)=O.[H][H].
What is the InChIKey of methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen?
The InChIKey is RMTVZDHYRIJVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6S.C13H18O2.4CH4.H2/c1-15(23)20(18(27-2)14-13-16-9-5-4-6-10-16)21(24)22-17-11-7-8-12-19(17)29(25,26)28-3;1-11(14)10-13(15-2)9-8-12-6-4-3-5-7-12;;;;;/h4-12,18,20H,13-14H2,1-3H3,(H,22,24);3-7,13H,8-10H2,1-2H3;4*1H4;1H.
What are the key properties of methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen?
methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen has a molecular weight of 691.97 g/mol, XLogP of 8.22, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-methoxy-6-phenylhexan-2-one;methyl 2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]benzenesulfonate;molecular hydrogen is sourced from PubChem (CID 160669791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).