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

C30H35NO7 — CID 16664528

IUPAC5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C30H35NO7/c1-30(2)27(36-4)25(32)26(33)29(38-30)37-22-14-15-23(20-10-12-21(35-3)13-11-20)24(18-22)28(34)31-17-16-19-8-6-5-7-9-19/h5-15,18,25-27,29,32-33H,16-17H2,1-4H3,(H,31,34)/t25-,26+,27+,29+/m0/s1
InChIKeyHYSSAMYTSASKNO-NFWVVERESA-N
MW521.61 g/mol
LogP3.59
Rot. Bonds9

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

5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide (PubChem CID 16664528) has the molecular formula C30H35NO7 and a molecular weight of 521.61 g/mol. Its IUPAC name is 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide
PubChem CID16664528
Molecular FormulaC30H35NO7
Molecular Weight521.61 g/mol
Exact Mass521.24
IUPAC Name5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide
SMILESCOc1ccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C30H35NO7/c1-30(2)27(36-4)25(32)26(33)29(38-30)37-22-14-15-23(20-10-12-21(35-3)13-11-20)24(18-22)28(34)31-17-16-19-8-6-5-7-9-19/h5-15,18,25-27,29,32-33H,16-17H2,1-4H3,(H,31,34)/t25-,26+,27+,29+/m0/s1
InChIKeyHYSSAMYTSASKNO-NFWVVERESA-N
XLogP3.59
TPSA106.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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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-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide?
The IUPAC name of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide (CID 16664528) is 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide?
The canonical SMILES for 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide is COc1ccc(-c2ccc(O[C@@H]3OC(C)(C)[C@H](OC)[C@@H](O)[C@H]3O)cc2C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide?
The InChIKey is HYSSAMYTSASKNO-NFWVVERESA-N. The full InChI is InChI=1S/C30H35NO7/c1-30(2)27(36-4)25(32)26(33)29(38-30)37-22-14-15-23(20-10-12-21(35-3)13-11-20)24(18-22)28(34)31-17-16-19-8-6-5-7-9-19/h5-15,18,25-27,29,32-33H,16-17H2,1-4H3,(H,31,34)/t25-,26+,27+,29+/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-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide?
5-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl]oxy-2-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide has a molecular weight of 521.61 g/mol, XLogP of 3.59, 9 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-(4-methoxyphenyl)-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 16664528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).