Prymnesin 2

CAS Registry Number®

168010-52-4

CAS Name

Prymnesin 2

Molecular Formula

C96H136Cl3NO35

Molecular Mass

1970.45

Cite this Page

Prymnesin 2.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=168010-52-4 (retrieved 2024-12-12) (CAS RN: 168010-52-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C96H136Cl3NO35/c1-3-4-15-23-47(98)75(109)79(113)80(114)76(110)49(102)35-50(103)88(135-96-85(119)78(112)74(43-101)132-96)51(104)38-70-77(111)81(115)82(116)94(131-70)95-84(118)83(117)93-62(130-95)31-30-61(129-93)90-54(107)39-72-87(133-90)48(99)34-71(126-72)91-55(108)40-73-92(134-91)53(106)36-64(125-73)57-26-27-58-63(121-57)33-44(2)86(127-58)59-28-29-60-89(128-59)52(105)37-65-67(123-60)42-68-69(124-65)41-66-56(122-68)25-24-46(120-66)22-18-14-17-21-45(100)20-16-12-10-8-6-5-7-9-11-13-19-32-97/h1,8,10,12,14,16-19,22,32,44-96,101-119H,7,9,20-21,23-31,33-43,100H2,2H3/b10-8+,16-12+,17-14+,22-18+,32-19+/t44-,45+,46+,47+,48+,49?,50?,51?,52+,53+,54-,55+,56+,57-,58+,59+,60-,61-,62+,63-,64-,65-,66-,67+,68-,69+,70-,71-,72-,73-,74+,75?,76?,77-,78+,79?,80?,81-,82+,83+,84-,85-,86+,87+,88?,89+,90+,91+,92+,93+,94-,95+,96+/m1/s1

InChIKey

InChIKey=WCHCDYFGLWOFCV-VCKZVTDFSA-N

SMILES

O[C@H]1C[C@]2(O[C@@]3([C@@](C[C@@]2(O[C@]4([C@]1(O[C@@](CC4)([C@]5(O[C@@]6([C@@](C[C@H]5C)(O[C@](CC6)([C@@]7(O[C@]8([C@]([C@@H](O)C7)(O[C@@]([C@@H](O)C8)([C@@]9(O[C@]%10([C@]([C@@H](Cl)C9)(O[C@@]([C@H](O)C%10)([C@@]%11(O[C@]%12([C@](CC%11)(O[C@@]([C@H](O)[C@@H]%12O)([C@@]%13(O[C@H](CC(C(O[C@@H]%14O[C@@H](CO)[C@H](O)[C@H]%14O)C(CC(C(C(C(C([C@H](CC#CC#C)Cl)O)O)O)O)O)O)O)[C@@H](O)[C@@H](O)[C@@H]%13O)[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])[H])(O[C@@]%15([C@@](C3)(O[C@@H](/C=C/C=C/C[C@H](C/C=C/C=C/C#CCCC#C/C=C/Cl)N)CC%15)[H])[H])[H])[H])[H]

Canonical SMILES

ClC=CC#CCCC#CC=CC=CCC(N)CC=CC=CC1OC2CC3OC4CC(O)C5OC(CCC5OC4CC3OC2CC1)C6OC7CCC(OC7CC6C)C8OC9CC(O)C(OC9C(O)C8)C%10OC%11CC(O)C(OC%11C(Cl)C%10)C%12OC%13C(O)C(O)C(OC%13CC%12)C%14OC(CC(O)C(OC%15OC(CO)C(O)C%15O)C(O)CC(O)C(O)C(O)C(O)C(O)C(Cl)CC#CC#C)C(O)C(O)C%14O

Other Names for this Substance

  • Prymnesin 2
  • Prymnesin A 2

Deleted or Replaced CAS Registry Numbers

391678-60-7

CAS INSIGHTSTM
Abstract molecules design, Atoms, Medical background