1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

C20H31N3O6 — CID 155998290

IUPAC1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(C)n2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C20H31N3O6/c1-14-6-5-7-16(21-14)20(28)22-8-3-4-11-29-13-18(26)19(27)17(25)12-23(10-9-22)15(2)24/h5-7,17-19,25-27H,3-4,8-13H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeySALZDFDPEHMHTJ-IPMKNSEASA-N
MW409.48 g/mol
LogP-0.43
Rot. Bonds1

About 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone

1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (PubChem CID 155998290) has the molecular formula C20H31N3O6 and a molecular weight of 409.48 g/mol. Its IUPAC name is 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.

Molecular Properties

Compound Name1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
PubChem CID155998290
Molecular FormulaC20H31N3O6
Molecular Weight409.48 g/mol
Exact Mass409.22
IUPAC Name1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cccc(C)n2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C20H31N3O6/c1-14-6-5-7-16(21-14)20(28)22-8-3-4-11-29-13-18(26)19(27)17(25)12-23(10-9-22)15(2)24/h5-7,17-19,25-27H,3-4,8-13H2,1-2H3/t17-,18+,19+/m0/s1
InChIKeySALZDFDPEHMHTJ-IPMKNSEASA-N
XLogP-0.43
TPSA123.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The IUPAC name of 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone (CID 155998290) is 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone.
What is the SMILES notation for 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The canonical SMILES for 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is CC(=O)N1CCN(C(=O)c2cccc(C)n2)CCCCOC[C@@H](O)[C@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
The InChIKey is SALZDFDPEHMHTJ-IPMKNSEASA-N. The full InChI is InChI=1S/C20H31N3O6/c1-14-6-5-7-16(21-14)20(28)22-8-3-4-11-29-13-18(26)19(27)17(25)12-23(10-9-22)15(2)24/h5-7,17-19,25-27H,3-4,8-13H2,1-2H3/t17-,18+,19+/m0/s1.
What are the key properties of 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone?
1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone has a molecular weight of 409.48 g/mol, XLogP of -0.43, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(11S,12R,13R)-11,12,13-trihydroxy-6-(6-methylpyridine-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]ethanone is sourced from PubChem (CID 155998290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).