(10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide; bis(acetic acid)

• ChemBase ID: 312794
• Molecular Formular: C56H96N10O19
• Molecular Mass: 1213.41704
• Monoisotopic Mass: 1212.6853209
• SMILES: [C@@H]1(CN2[C@@H](C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1[C@H](C(=O)N[C@@H]([C@@H](C[C@@H](C(=O)N[C@H](C2=O)[C@@H](C)O)NC(=O)CCCCCCCC[C@@H](C[C@@H](CC)C)C)O)NCCN)[C@@H](O)CC1)[C@@H](CCN)O)[C@H](O)[C@@H](O)c1ccc(cc1)O)O.CC(=O)O.CC(=O)O
• Canonical SMILES: CC(=O)O.CC(=O)O.NCCN[C@H]1NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)[C@@H](NC(=O)[C@H](C[C@H]1O)NC(=O)CCCCCCCC[C@@H](C[C@@H](CC)C)C)[C@H](O)C)C[C@@H](C2)O)[C@@H]([C@H](c1ccc(cc1)O)O)O)[C@@H](CCN)O
• InChI: InChI=1S/C52H88N10O15.2C2H4O2/c1-5-28(2)24-29(3)12-10-8-6-7-9-11-13-39(69)56-34-26-38(68)46(55-22-21-54)60-50(75)43-37(67)19-23-61(43)52(77)41(36(66)18-20-53)58-49(74)42(45(71)44(70)31-14-16-32(64)17-15-31)59-48(73)35-25-33(65)27-62(35)51(76)40(30(4)63)57-47(34)72;2*1-2(3)4/h14-17,28-30,33-38,40-46,55,63-68,70-71H,5-13,18-27,53-54H2,1-4H3,(H,56,69)(H,57,72)(H,58,74)(H,59,73)(H,60,75);2*1H3,(H,3,4)/t28-,29+,30-,33-,34+,35+,36-,37+,38-,40+,41+,42+,43+,44+,45+,46+;;/m1../s1
• InChIKey: OGUJBRYAAJYXQP-GJVNUNEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^9,^1^3]heptacosan-18-yl]-10,12-dimethyltetradecanamide; bis(acetic acid)
• IUPAC Traditional name: (10S,12R)-N-[(3S,6S,9S,11R,15S,18S,20R,21S,24S,25S)-3-[(1R)-3-amino-1-hydroxypropyl]-21-[(2-aminoethyl)amino]-6-[(1S,2S)-1,2-dihydroxy-2-(4-hydroxyphenyl)ethyl]-11,20,25-trihydroxy-15-[(1R)-1-hydroxyethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0^9,^1^3]heptacosan-18-yl]-10,12-dimethyltetradecanamide; bis(acetic acid)
• Synonyms: Caspofungin acetate

Database IDs

• CAS Number: 179463-17-3

CALCULATED PROPERTIES

• Acid pKa: 8.752075
• H Acceptors: 18
• H Donor: 16
• LogD (pH = 5.5): -10.0807905
• LogD (pH = 7.4): -7.538204
• Log P: -4.8244286
• Molar Refractivity: 278.7797 cm^3
• Polarizability: 111.088356 Å^3
• Polar Surface Area: 412.03 Å^2
• Rotatable Bonds: 23
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: Acetate