Aculeacin A

CAS Registry Number®

58814-86-1
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CAS Name

Aculeacin A

Molecular Formula

C50H81N7O16

Molecular Mass

1036.22

Cite this Page

Aculeacin A.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=58814-86-1 (retrieved 2024-05-19) (CAS RN: 58814-86-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C50H81N7O16/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36(63)51-33-24-35(62)46(69)55-48(71)40-41(64)27(2)25-57(40)50(73)38(29(4)59)53-47(70)39(43(66)42(65)30-19-21-31(60)22-20-30)54-45(68)34-23-32(61)26-56(34)49(72)37(28(3)58)52-44(33)67/h19-22,27-29,32-35,37-43,46,58-62,64-66,69H,5-18,23-26H2,1-4H3,(H,51,63)(H,52,67)(H,53,70)(H,54,68)(H,55,71)

InChIKey

InChIKey=YKPHLXGEPNYRPY-UHFFFAOYSA-N

SMILES

O=C1N2C(C(O)C(C)C2)C(=O)NC(O)C(O)CC(NC(CCCCCCCCCCCCCCC)=O)C(=O)NC(C(C)O)C(=O)N3C(C(=O)NC(C(C(O)C4=CC=C(O)C=C4)O)C(=O)NC1C(C)O)CC(O)C3

Canonical SMILES

O=C(NC1C(=O)NC(C(=O)N2CC(O)CC2C(=O)NC(C(=O)NC(C(=O)N3CC(C)C(O)C3C(=O)NC(O)C(O)C1)C(O)C)C(O)C(O)C4=CC=C(O)C=C4)C(O)C)CCCCCCCCCCCCCCC

Other Names for this Substance

  • Aculeacin A
  • Echinocandin B, 1-[(4R,5R)-4,5-dihydroxy-N2-(1-oxohexadecyl)-L-ornithine]-
  • 1H-Dipyrrolo[2,1-c:2′,1′-l][1,4,7,10,13,16]hexaazacycloheneicosine, cyclic peptide deriv.
  • L-Proline, (4R,5R)-4,5-dihydroxy-N2-(1-oxohexadecyl)-L-ornithyl-L-threonyl-trans-4-hydroxy-L-prolyl-(S)-4-hydroxy-4-(4-hydroxyphenyl)-L-threonyl-L-threonyl-3-hydroxy-4-methyl-, cyclic (6→1)-peptide, (2α,3β,4β)-

Deleted or Replaced CAS Registry Numbers

67249-44-9

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