3-[16,22-bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid

• ChemBase ID: 126013
• Molecular Formular: C45H68N10O15
• Molecular Mass: 989.07942
• Monoisotopic Mass: 988.48656153
• SMILES: CCCCCCCCC1CC(=O)NC(CC(=O)N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(=O)N)C(=O)N2CCCC2C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1
• Canonical SMILES: CCCCCCCCC1CC(=O)NC(CC(=O)N)C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(CC(=O)N)C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(O)C)CO)CCC(=O)O)CCC2
• InChI: InChI=1S/C45H68N10O15/c1-3-4-5-6-7-8-10-26-20-36(61)49-30(21-34(46)59)41(66)51-29(19-25-12-14-27(58)15-13-25)40(65)52-31(22-35(47)60)45(70)55-18-9-11-33(55)43(68)50-28(16-17-37(62)63)39(64)53-32(23-56)42(67)54-38(24(2)57)44(69)48-26/h12-15,24,26,28-33,38,56-58H,3-11,16-23H2,1-2H3,(H2,46,59)(H2,47,60)(H,48,69)(H,49,61)(H,50,68)(H,51,66)(H,52,65)(H,53,64)(H,54,67)(H,62,63)
• InChIKey: VLKSXJAPRDAENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[16,22-bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid
• IUPAC Systematic name: 3-[16,22-Bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-hexacosahydro-1H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid
• IUPAC Traditional name: bacillomycin
• Synonyms: 3-[16,22-bis(carbamoylmethyl)-9-(1-hydroxyethyl)-6-(hydroxymethyl)-19-[(4-hydroxyphenyl)methyl]-12-octyl-1,4,7,10,14,17,20,23-octaoxo-octadecahydro-2H-pyrrolo[1,2-j]1,4,7,10,13,16,19,22-octaazacyclopentacosan-3-yl]propanoic acid; Bacillomycin

Database IDs

• PubChem SID: 162220356
• PubChem CID: 57078918; 3086051
• Chemspider ID: 2342763
• Wikipedia Title: Bacillomycin

CALCULATED PROPERTIES

• Molar Refractivity: 243.4343 cm^3
• Polarizability: 95.58337 Å^3
• Polar Surface Area: 408.18 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false
• Acid pKa: 3.982029
• H Acceptors: 15
• H Donor: 13
• LogD (pH = 5.5): -5.8466573
• LogD (pH = 7.4): -7.4926004
• Log P: -4.319872

PROPERTIES

Physical Property

• Flash Point: 883.1 °C
• Density: 1.4g/cm^3