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

C29H42FN3O6 — CID 155997328

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

[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1-methylpyrrole-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (PubChem CID 155997328) has the molecular formula C29H42FN3O6 and a molecular weight of 547.67 g/mol. Its IUPAC name is [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1-methylpyrrole-2-carbonyl)-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-methylpyrrole-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
• PubChem CID: 155997328
• Molecular Formula: C29H42FN3O6
• Molecular Weight: 547.67 g/mol
• Exact Mass: 547.31
• IUPAC Name: [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1-methylpyrrole-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone
• SMILES: CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)c2cccn2C)CCCCOC[C@@H](O)[C@H]1O
• InChI: InChI=1S/C29H42FN3O6/c1-21(2)12-18-39-26-19-33(28(36)22-9-4-5-10-23(22)30)16-15-32(29(37)24-11-8-13-31(24)3)14-6-7-17-38-20-25(34)27(26)35/h4-5,8-11,13,21,25-27,34-35H,6-7,12,14-20H2,1-3H3/t25-,26-,27-/m1/s1
• InChIKey: TUDAVXICYSODPY-ZONZVBGPSA-N
• XLogP: 2.71
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.67
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1-methylpyrrole-2-carbonyl)-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-methylpyrrole-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone (CID 155997328) is [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1-methylpyrrole-2-carbonyl)-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-methylpyrrole-2-carbonyl)-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-methylpyrrole-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone is CC(C)CCO[C@@H]1CN(C(=O)c2ccccc2F)CCN(C(=O)c2cccn2C)CCCCOC[C@@H](O)[C@H]1O.

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

The InChIKey is TUDAVXICYSODPY-ZONZVBGPSA-N. The full InChI is InChI=1S/C29H42FN3O6/c1-21(2)12-18-39-26-19-33(28(36)22-9-4-5-10-23(22)30)16-15-32(29(37)24-11-8-13-31(24)3)14-6-7-17-38-20-25(34)27(26)35/h4-5,8-11,13,21,25-27,34-35H,6-7,12,14-20H2,1-3H3/t25-,26-,27-/m1/s1.

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

[(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1-methylpyrrole-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone has a molecular weight of 547.67 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(11R,12R,13R)-12,13-dihydroxy-11-(3-methylbutoxy)-6-(1-methylpyrrole-2-carbonyl)-1-oxa-6,9-diazacyclotetradec-9-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 155997328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).