5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide

C31H37NO7 — CID 16664400

IUPAC5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide
SMILESCOc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C31H37NO7/c1-31(2)28(37-4)26(33)27(34)30(39-31)38-23-15-16-24(21-13-8-14-22(18-21)36-3)25(19-23)29(35)32-17-9-12-20-10-6-5-7-11-20/h5-8,10-11,13-16,18-19,26-28,30,33-34H,9,12,17H2,1-4H3,(H,32,35)/t26-,27+,28+,30+/m0/s1
InChIKeyLSFQOLYNZFKBCK-UIRWWBRLSA-N
MW535.64 g/mol
LogP3.98
Rot. Bonds10

About 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide

5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide (PubChem CID 16664400) has the molecular formula C31H37NO7 and a molecular weight of 535.64 g/mol. Its IUPAC name is 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide.

Molecular Properties

Compound Name5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide
PubChem CID16664400
Molecular FormulaC31H37NO7
Molecular Weight535.64 g/mol
Exact Mass535.26
IUPAC Name5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide
SMILESCOc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCCc2ccccc2)c1
InChIInChI=1S/C31H37NO7/c1-31(2)28(37-4)26(33)27(34)30(39-31)38-23-15-16-24(21-13-8-14-22(18-21)36-3)25(19-23)29(35)32-17-9-12-20-10-6-5-7-11-20/h5-8,10-11,13-16,18-19,26-28,30,33-34H,9,12,17H2,1-4H3,(H,32,35)/t26-,27+,28+,30+/m0/s1
InChIKeyLSFQOLYNZFKBCK-UIRWWBRLSA-N
XLogP3.98
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)-2-(4-phenylphenyl)benzamide
CID 16664652
2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(3-phenylpropyl)benzamide
CID 16665001
N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide
CID 73302594
N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide
CID 16664653
2-dibenzofuran-4-yl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-N-(2-phenylethyl)benzamide
CID 16665005
2-(3-methoxyphenyl)-5-phenylmethoxy-N-(3-phenylpropyl)benzamide
CID 16663907
N-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-fluorophenyl)phenyl]ethyl]acetamide
CID 71696417
2-fluoro-4-methoxy-N-(3-phenylpropyl)benzamide
CID 17408402
4-[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]-N-(3-phenylpropyl)benzamide
CID 46091667
3-(3-methoxyphenyl)-N-(3-phenylpropyl)propanamide
CID 127121905
6-(3-methoxyanilino)-N-(3-phenylpropyl)pyridine-3-carboxamide
CID 109160850
2-phenyl-N-(2-phenylethyl)-5-phenylmethoxybenzamide
CID 16663785

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide?
The IUPAC name of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide (CID 16664400) is 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide.
What is the SMILES notation for 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide?
The canonical SMILES for 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide is COc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCCc2ccccc2)c1.
What is the InChIKey of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide?
The InChIKey is LSFQOLYNZFKBCK-UIRWWBRLSA-N. The full InChI is InChI=1S/C31H37NO7/c1-31(2)28(37-4)26(33)27(34)30(39-31)38-23-15-16-24(21-13-8-14-22(18-21)36-3)25(19-23)29(35)32-17-9-12-20-10-6-5-7-11-20/h5-8,10-11,13-16,18-19,26-28,30,33-34H,9,12,17H2,1-4H3,(H,32,35)/t26-,27+,28+,30+/m0/s1.
What are the key properties of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide?
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide has a molecular weight of 535.64 g/mol, XLogP of 3.98, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)-N-(3-phenylpropyl)benzamide is sourced from PubChem (CID 16664400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).