4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide

C21H25NO7 — CID 177373618

IUPAC4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(CO[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
InChIInChI=1S/C21H25NO7/c22-21(27)15-7-5-14(6-8-15)13-3-1-12(2-4-13)10-28-17-11-29-16(9-23)18(24)20(26)19(17)25/h1-8,16-20,23-26H,9-11H2,(H2,22,27)/t16-,17+,18-,19-,20+/m1/s1
InChIKeyUSXIUEPMQABCLB-IVDHNXQLSA-N
MW403.43 g/mol
LogP-0.19
Rot. Bonds6

About 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide

4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide (PubChem CID 177373618) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide.

Molecular Properties

Compound Name4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide
PubChem CID177373618
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide
SMILESNC(=O)c1ccc(-c2ccc(CO[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
InChIInChI=1S/C21H25NO7/c22-21(27)15-7-5-14(6-8-15)13-3-1-12(2-4-13)10-28-17-11-29-16(9-23)18(24)20(26)19(17)25/h1-8,16-20,23-26H,9-11H2,(H2,22,27)/t16-,17+,18-,19-,20+/m1/s1
InChIKeyUSXIUEPMQABCLB-IVDHNXQLSA-N
XLogP-0.19
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 5-0.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide?
The IUPAC name of 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide (CID 177373618) is 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide.
What is the SMILES notation for 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide?
The canonical SMILES for 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide is NC(=O)c1ccc(-c2ccc(CO[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1.
What is the InChIKey of 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide?
The InChIKey is USXIUEPMQABCLB-IVDHNXQLSA-N. The full InChI is InChI=1S/C21H25NO7/c22-21(27)15-7-5-14(6-8-15)13-3-1-12(2-4-13)10-28-17-11-29-16(9-23)18(24)20(26)19(17)25/h1-8,16-20,23-26H,9-11H2,(H2,22,27)/t16-,17+,18-,19-,20+/m1/s1.
What are the key properties of 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide?
4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide has a molecular weight of 403.43 g/mol, XLogP of -0.19, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S,4S,5S,6S,7R)-4,5,6-trihydroxy-7-(hydroxymethyl)oxepan-3-yl]oxymethyl]phenyl]benzamide is sourced from PubChem (CID 177373618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).