Caspofungin

Structure Molecule image
Relationships Total Number of functionally related protein(s) : 73
Total Number of Articles : 82
PubChem 16119814
Molecular Formula

C52H88N10O15

SMILES

CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)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

synonyms
  • Caspofungin
  • caspofungine
  • 162808-62-0
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Properties
Property Value
MW 1093.3 g/mol
HBD 16
HBA 18
Rotatable Bond Count 23
Exact Mass 1092.64306214 g/mol
Monoisotopic Mass 1092.64306214 g/mol
Heavy Atom Count 77
Isotope Atom Count 0
Atom Stereo Count 16
Covalent Unit Count 1
Complexity 1900
xlogp 0.3
Topological Polar Surface Area 412