(2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid

Base Information

• Chemical Name: (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid
• CAS No.: 117615-33-5
• Molecular Formula: C29H39 N O4
• Molecular Weight: 465.63
• DSSTox Substance ID: DTXSID801346667
• Wikidata: Q76386929
• Mol file: 117615-33-5.mol

Synonyms:985-I;antibiotic 985-I;omomycin

Chemical Property of (2R)-2-[(2R,5S,6R)-6-[(3E,5E)-6-[(3aR,4S,5R,7aS)-4-(1H-pyrrole-2-carbonyl)-2,3,3a,4,5,7a-hexahydro-1H-inden-5-yl]hexa-3,5-dien-3-yl]-5-methyloxan-2-yl]propanoic acid

Chemical Property:

• Boiling Point: 641.4°Cat760mmHg
• Flash Point: 341.7°C
• PSA: 79.39000
• Density: 1.149g/cm³
• LogP: 6.21290
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 465.28790873
• Heavy Atom Count: 34
• Complexity: 830

Purity/Quality:

≥99% ^*data from raw suppliers

Deethylindanomycin ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=CC=CC1C=CC2CCCC2C1C(=O)C3=CC=CN3)C4C(CCC(O4)C(C)C(=O)O)C
• Isomeric SMILES: CC/C(=C\C=C\[C@H]1C=C[C@@H]2CCC[C@H]2[C@@H]1C(=O)C3=CC=CN3)/[C@H]4[C@H](CC[C@@H](O4)[C@@H](C)C(=O)O)C
• Uses: Deethylindanomycin (omomycin) is an unusual pyrrollic ionophore related to indanomycin, with activity against Gram positive bacteria and coccidia. Lack of availability has limited further investigation of this compound.