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

C34H35NO7 — CID 16664653

IUPACN-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C34H35NO7/c1-34(2)31(39-3)29(36)30(37)33(42-34)41-26-18-19-27(28(20-26)32(38)35-21-22-10-6-4-7-11-22)23-14-16-25(17-15-23)40-24-12-8-5-9-13-24/h4-20,29-31,33,36-37H,21H2,1-3H3,(H,35,38)/t29-,30+,31+,33+/m0/s1
InChIKeyORJVIAIBWQQPAU-AMTAJSKDSA-N
MW569.65 g/mol
LogP5.33
Rot. Bonds9

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

N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide (PubChem CID 16664653) has the molecular formula C34H35NO7 and a molecular weight of 569.65 g/mol. Its IUPAC name is N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide.

Molecular Properties

Compound NameN-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide
PubChem CID16664653
Molecular FormulaC34H35NO7
Molecular Weight569.65 g/mol
Exact Mass569.24
IUPAC NameN-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide
SMILESCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C
InChIInChI=1S/C34H35NO7/c1-34(2)31(39-3)29(36)30(37)33(42-34)41-26-18-19-27(28(20-26)32(38)35-21-22-10-6-4-7-11-22)23-14-16-25(17-15-23)40-24-12-8-5-9-13-24/h4-20,29-31,33,36-37H,21H2,1-3H3,(H,35,38)/t29-,30+,31+,33+/m0/s1
InChIKeyORJVIAIBWQQPAU-AMTAJSKDSA-N
XLogP5.33
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-5-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-2-(4-phenoxyphenyl)benzamide
CID 73302594
N-benzyl-5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylbenzamide
CID 16664408
N-benzyl-5-[(2R,3R,4S,5S)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)benzamide
CID 102086891
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
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-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-[2-[4-[(3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-phenylphenyl]ethyl]acetamide
CID 71696412
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
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
benzyl N-[7-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265704
N-[(3-methoxyphenyl)methyl]-5-(4-phenoxyphenyl)thiophene-2-carboxamide
CID 46082949
2-methoxy-N-[(3-phenoxyphenyl)methyl]pyridine-3-carboxamide
CID 39576822

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide?
The IUPAC name of N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide (CID 16664653) is N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide.
What is the SMILES notation for N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide?
The canonical SMILES for N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide is CO[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2ccc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NCc3ccccc3)c2)OC1(C)C.
What is the InChIKey of N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide?
The InChIKey is ORJVIAIBWQQPAU-AMTAJSKDSA-N. The full InChI is InChI=1S/C34H35NO7/c1-34(2)31(39-3)29(36)30(37)33(42-34)41-26-18-19-27(28(20-26)32(38)35-21-22-10-6-4-7-11-22)23-14-16-25(17-15-23)40-24-12-8-5-9-13-24/h4-20,29-31,33,36-37H,21H2,1-3H3,(H,35,38)/t29-,30+,31+,33+/m0/s1.
What are the key properties of N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide?
N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide has a molecular weight of 569.65 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-phenoxyphenyl)benzamide is sourced from PubChem (CID 16664653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).