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Substance Name: Caspofungin [INN:BAN]
RN: 162808-62-0
UNII: F0XDI6ZL63
InChIKey: JYIKNQVWKBUSNH-WVDDFWQHSA-N

Note

  • A cyclic hexapeptide echinocandin.

Classification Codes

  • Anti-Infective Agents
  • Antifungal Agents

Molecular Formula

  • C52-H88-N10-O15

Molecular Weight

  • 1093.3222
 

Names and Synonyms

Name of Substance

  • Caspofungin
  • Caspofungin [INN:BAN]

Synonyms

  • (4R,5S)-5-((2-Aminoethyl)amino)-N(sup 2)-(10,12-dimethyltetradecanoyl)-4-hydroxy-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(p-hydroxyphenyl)-L-threonyl-threo-3-hydroxy-L-ornithyl-trans-3-hydroxy-L-proline cyclic (6-1)-peptide
  • Cancidas
  • Caspofungin
  • HSDB 7476
  • L 743,872
  • L 743872
  • MK 0991
  • UNII-F0XDI6ZL63

Registry Numbers

CAS Registry Number

  • 162808-62-0

FDA UNII

  • F0XDI6ZL63

System Generated Number

  • 0162808620

Structure Descriptors

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

InChIKey

JYIKNQVWKBUSNH-WVDDFWQHSA-N

Smiles

CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c4ccc(O)cc4)[C@H](O)CCN