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Substance Name: Caspofungin acetate [USAN:BAN:JAN]
RN: 179463-17-3
UNII: VUW370O5QE
InChIKey: OGUJBRYAAJYXQP-IJFZAWIJSA-N

Note

  • A cyclic hexapeptide echinocandin.

Molecular Formula

  • C52-H88-N10-O15.2C2-H4-O2

Molecular Weight

  • 1213.4254
 

Classification Codes

  • Anti-Infective Agents
  • Antifungal
  • Antifungal (beta-1,3-Glucan Synthesis Inhibitor)
  • Antifungal Agents

Names and Synonyms

Name of Substance

  • Caspofungin acetate [USAN:BAN:JAN]

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, diacetate (salt)
  • 1-((4R,5S)-5-((2-Aminoethyl)amino)-N(sup 2)-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)pneumocandin B0, diacetate (salt)
  • Cancidas
  • Caspofungin acetate
  • L 743,872
  • L 743872
  • L-743,872
  • L-743872
  • MK 0991
  • MK-0991
  • MK0991
  • UNII-VUW370O5QE

Systematic Name

  • Pneumocandin B0, 1-((4R,5S)-5-((2-aminoethyl)amino)-N2-(10,12-dimethyl-1-oxotetradecyl)-4-hydroxy-L-ornithine)-5-((3R)-3-hydroxy-L-ornithine)-, diacetate (salt)

Registry Numbers

CAS Registry Number

  • 179463-17-3

FDA UNII

  • VUW370O5QE

System Generated Number

  • 0179463173

Molecular Formulas

Molecular Formula

  • C52-H88-N10-O15.2C2-H4-O2

Molecular Formula Fragments

  • C2-H4-O2
  • C52-H88-N10-O15
  • COMPONENT

Structure Descriptors

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-;;/m0../s1

InChIKey

OGUJBRYAAJYXQP-IJFZAWIJSA-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.CC(=O)O.CC(=O)O