Molecule ID: 3035405

IUPAC Name: acetic acid;N-[(3S,6S,9S,11R,15S,20R,21S,24S,25S)-21-(2-aminoethylamino)-3-[(1R)-3-amino-1-hydroxypropyl]-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-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-10,12-dimethyltetradecanamide

Description: The molecule is the diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has a role as an antiinfective agent. It is an acetate salt and an antibiotic antifungal drug. It contains a caspofungin.

SMILES: CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(O)=NC1C[C@@H](O)[C@@H](NCCN)N=C(O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)N=C(O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)N=C(O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)N=C1O

SELFIES: [C][C][=Branch1][C][=O][O].[C][C][=Branch1][C][=O][O].[C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Branch1][N][C][C][N][N][=C][Branch1][C][O][C@@H1][C@@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C@H1][Branch1][C][O][C][C][N][N][=C][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=C][Branch1][C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][N][=C][Ring2][Branch1][#Branch2][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

Molecular Properties:
- Polar Surface Area: 487.0 Ų
- LogP: nan