N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide

• ChemBase ID: 130498
• Molecular Formular: C58H73N7O17
• Molecular Mass: 1140.23692
• Monoisotopic Mass: 1139.50629391
• SMILES: CCCCCOc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H]([C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@@H](C)O)C)O)O)O
• Canonical SMILES: CCCCCOc1ccc(cc1)c1ccc(cc1)c1ccc(cc1)C(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@H](CN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC1=O)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@H](O)C)C
• InChI: InChI=1S/C58H73N7O17/c1-5-6-7-24-82-40-22-18-35(19-23-40)33-10-8-32(9-11-33)34-12-14-37(15-13-34)51(74)59-41-26-43(70)54(77)63-56(79)47-48(71)29(2)27-65(47)58(81)45(31(4)67)61-55(78)46(50(73)49(72)36-16-20-38(68)21-17-36)62-53(76)42-25-39(69)28-64(42)57(80)44(30(3)66)60-52(41)75/h8-23,29-31,39,41-50,54,66-73,77H,5-7,24-28H2,1-4H3,(H,59,74)(H,60,75)(H,61,78)(H,62,76)(H,63,79)/t29-,30+,31+,39+,41-,42-,43+,44-,45-,46-,47-,48-,49-,50-,54+/m0/s1
• InChIKey: JHVAMHSQVVQIOT-MFAJLEFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,6S,9S,11R,15S,18S,20R,21R,24S,25S,26S)-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,21,25-tetrahydroxy-3,15-bis[(1R)-1-hydroxyethyl]-26-methyl-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^9,^1^3]heptacosan-18-yl]-4-{4-[4-(pentyloxy)phenyl]phenyl}benzamide
• IUPAC Traditional name: anidulafungin
• Brand Name: Eraxis
• Synonyms: Anidulafungin

Database IDs

• CAS Number: 166663-25-8
• PubChem SID: 162224777
• PubChem CID: 166548
• ATC CODE: J02AX06
• CHEMBL: 1201126
• Chemspider ID: 21106258
• DrugBank ID: DB00362
• KEGG ID: D03211
• Unique Ingredient Identifier: 9HLM53094I
• Wikipedia Title: Anidulafungin

CALCULATED PROPERTIES

• Acid pKa: 9.457179
• H Acceptors: 17
• H Donor: 14
• LogD (pH = 5.5): -1.4572647
• LogD (pH = 7.4): -1.4609743
• Log P: -1.4572171
• Molar Refractivity: 292.2932 cm^3
• Polarizability: 116.85305 Å^3
• Polar Surface Area: 377.42 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Half Life: 40-50 hours
• Protein Bound: 84 %