Ukrain

CAS Registry Number®

138069-52-0
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CAS Name

Ukrain

Molecular Formula

C66H72N6O15PS.3HO

Cite this Page

Ukrain.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=138069-52-0 (retrieved 2024-03-29) (CAS RN: 138069-52-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C66H72N6O15PS.3H2O/c1-70(25-43-37(4-7-49-64(43)85-31-76-49)58-46(73)16-34-19-52-55(82-28-79-52)22-40(34)61(58)70)13-10-67-88(89,68-11-14-71(2)26-44-38(5-8-50-65(44)86-32-77-50)59-47(74)17-35-20-53-56(83-29-80-53)23-41(35)62(59)71)69-12-15-72(3)27-45-39(6-9-51-66(45)87-33-78-51)60-48(75)18-36-21-54-57(84-30-81-54)24-42(36)63(60)72;;;/h4-9,19-24,46-48,58-63,73-75H,10-18,25-33H2,1-3H3,(H3,67,68,69,89);3*1H2/q+3;;;/p-3/t46-,47-,48-,58-,59-,60-,61+,62+,63+,70?,71?,72?,88?;;;/m0.../s1

InChIKey

InChIKey=KIGCDEJCMKDBHU-NIQQUOCOSA-K

SMILES

C(CNP(NCC[N+]1(C)[C@]2([C@@](C=3C(C1)=C4C(=CC3)OCO4)([C@@H](O)CC=5C2=CC6=C(C5)OCO6)[H])[H])(NCC[N+]7(C)[C@]8([C@@](C=9C(C7)=C%10C(=CC9)OCO%10)([C@@H](O)CC=%11C8=CC%12=C(C%11)OCO%12)[H])[H])=S)[N+]%13(C)[C@]%14([C@@](C=%15C(C%13)=C%16C(=CC%15)OCO%16)([C@@H](O)CC=%17C%14=CC%18=C(C%17)OCO%18)[H])[H].[OH-]

Canonical SMILES

[OH-].S=P(NCC[N+]1(C)CC2=C3OCOC3=CC=C2C4C(O)CC5=CC=6OCOC6C=C5C41)(NCC[N+]7(C)CC8=C9OCOC9=CC=C8C%10C(O)CC%11=CC=%12OCOC%12C=C%11C%107)NCC[N+]%13(C)CC%14=C%15OCOC%15=CC=C%14C%16C(O)CC%17=CC=%18OCOC%18C=C%17C%16%13

Other Names for this Substance

  • [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13,13′,13′′-[phosphinothioylidynetris(imino-2,1-ethanediyl)]tris[5b,6,7,12b,13,14-hexahydro-6-hydroxy-13-methyl-, hydroxide (1:3), (5bR,5′bR,5′′bR,6S,6′S,6′′S,12bS,12′bS,12′′bS)-
  • [1,3]Benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridinium, 13,13′,13′′-[phosphinothioylidynetris(imino-2,1-ethanediyl)]tris[5b,6,7,12b,13,14-hexahydro-6-hydroxy-13-methyl-, trihydroxide, (5bR,5′bR,5′′bR,6S,6′S,6′′S,12bS,12′bS,12′′bS)-
  • Ukrain
  • Chelidoninium, 5,5′,5′′-[phosphinothioylidynetris(imino-2,1-ethanediyl)]tris[5-methyl-, trihydroxide
  • NSC 631570

Deleted or Replaced CAS Registry Numbers

86639-82-9

CAS INSIGHTSTM
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