[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone

C27H40FN3O5S — CID 155997335

About [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone

[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (PubChem CID 155997335) has the molecular formula C27H40FN3O5S and a molecular weight of 537.70 g/mol. Its IUPAC name is [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone.

Molecular Properties

• Compound Name: [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
• PubChem CID: 155997335
• Molecular Formula: C27H40FN3O5S
• Molecular Weight: 537.70 g/mol
• Exact Mass: 537.27
• IUPAC Name: [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
• SMILES: CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2cscn2)CCCCOC[C@@H](O)[C@H]1O
• InChI: InChI=1S/C27H40FN3O5S/c1-20(2)9-14-36-25-16-31(27(34)22-7-3-4-8-23(22)28)12-11-30(15-21-18-37-19-29-21)10-5-6-13-35-17-24(32)26(25)33/h3-4,7-8,18-20,24-26,32-33H,5-6,9-17H2,1-2H3/t24-,25-,26-/m1/s1
• InChIKey: GRMAVBKZWHVUIT-TWJOJJKGSA-N
• XLogP: 3.19
• TPSA: 95.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.70
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone?

The IUPAC name of [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (CID 155997335) is [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone.

What is the SMILES notation for [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone?

The canonical SMILES for [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone is CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(Cc2cscn2)CCCCOC[C@@H](O)[C@H]1O.

What is the InChIKey of [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone?

The InChIKey is GRMAVBKZWHVUIT-TWJOJJKGSA-N. The full InChI is InChI=1S/C27H40FN3O5S/c1-20(2)9-14-36-25-16-31(27(34)22-7-3-4-8-23(22)28)12-11-30(15-21-18-37-19-29-21)10-5-6-13-35-17-24(32)26(25)33/h3-4,7-8,18-20,24-26,32-33H,5-6,9-17H2,1-2H3/t24-,25-,26-/m1/s1.

What are the key properties of [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone?

[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone has a molecular weight of 537.70 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1,3-thiazol-4-ylmethyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 155997335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).