Molecule ID: 58012659

IUPAC Name: (10R,12S)-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 a semisynthetic cyclic hexapeptide echinocandin antibiotic which exerts its effect by inhibiting the synthesis of 1,3-beta-D-glucan, an integral component of the fungal cell wall. It has a role as an antiinfective agent. It is a homodetic cyclic peptide, an echinocandin, a semisynthetic derivative and an antibiotic antifungal drug. It derives from a pneumocandin B0.

SMILES: CC[C@H](C)C[C@H](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][C@H1][Branch1][C][C][C][C@H1][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/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/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)/t28-,29+,30+,33+,34?,35-,36+,37-,38+,40-,41-,42-,43-,44-,45-,46-/m0/s1

Molecular Properties:
- Polar Surface Area: 412.0 Ų
- LogP: 0.3