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

C29H33NO7 — CID 16664526

IUPACN-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H33NO7/c1-29(2)26(35-4)24(31)25(32)28(37-29)36-21-13-14-22(19-11-8-12-20(15-19)34-3)23(16-21)27(33)30-17-18-9-6-5-7-10-18/h5-16,24-26,28,31-32H,17H2,1-4H3,(H,30,33)/t24-,25+,26+,28+/m0/s1
InChIKeySUDUALSUASZFAI-QALYSUAOSA-N
MW507.58 g/mol
LogP3.54
Rot. Bonds8

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

N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)benzamide (PubChem CID 16664526) has the molecular formula C29H33NO7 and a molecular weight of 507.58 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-(3-methoxyphenyl)benzamide.

Molecular Properties

Compound NameN-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)benzamide
PubChem CID16664526
Molecular FormulaC29H33NO7
Molecular Weight507.58 g/mol
Exact Mass507.23
IUPAC NameN-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)benzamide
SMILESCOc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)c1
InChIInChI=1S/C29H33NO7/c1-29(2)26(35-4)24(31)25(32)28(37-29)36-21-13-14-22(19-11-8-12-20(15-19)34-3)23(16-21)27(33)30-17-18-9-6-5-7-10-18/h5-16,24-26,28,31-32H,17H2,1-4H3,(H,30,33)/t24-,25+,26+,28+/m0/s1
InChIKeySUDUALSUASZFAI-QALYSUAOSA-N
XLogP3.54
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3-methoxyphenyl)benzamide?
The IUPAC name of N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)benzamide (CID 16664526) is N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)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-(3-methoxyphenyl)benzamide?
The canonical SMILES for N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)benzamide is COc1cccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCc2ccccc2)c1.
What is the InChIKey of N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)benzamide?
The InChIKey is SUDUALSUASZFAI-QALYSUAOSA-N. The full InChI is InChI=1S/C29H33NO7/c1-29(2)26(35-4)24(31)25(32)28(37-29)36-21-13-14-22(19-11-8-12-20(15-19)34-3)23(16-21)27(33)30-17-18-9-6-5-7-10-18/h5-16,24-26,28,31-32H,17H2,1-4H3,(H,30,33)/t24-,25+,26+,28+/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-(3-methoxyphenyl)benzamide?
N-benzyl-5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(3-methoxyphenyl)benzamide has a molecular weight of 507.58 g/mol, XLogP of 3.54, 8 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-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 16664526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).