Prymnesin 1

CAS Registry Number®

168180-17-4
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CAS Name

Prymnesin 1

Molecular Formula

C107H154Cl3NO44

Molecular Mass

2264.71

Cite this Page

Prymnesin 1.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=168180-17-4 (retrieved 2024-04-19) (CAS RN: 168180-17-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C107H154Cl3NO44/c1-3-4-15-23-49(109)79(122)85(128)102(155-107-92(135)89(132)100(154-107)57(120)43-112)81(124)51(114)35-77(149-105-90(133)80(123)58(121)45-136-105)99(153-106-91(134)83(126)78(44-113)150-106)54(117)38-73-82(125)84(127)86(129)103(148-73)104-88(131)87(130)101-65(147-104)31-30-64(146-101)96-55(118)39-75-94(151-96)50(110)34-74(143-75)97-56(119)40-76-98(152-97)53(116)36-67(142-76)60-26-27-61-66(138-60)33-46(2)93(144-61)62-28-29-63-95(145-62)52(115)37-68-70(140-63)42-71-72(141-68)41-69-59(139-71)25-24-48(137-69)22-18-14-17-21-47(111)20-16-12-10-8-6-5-7-9-11-13-19-32-108/h1,8,10,12,14,16-19,22,32,46-107,112-135H,7,9,20-21,23-31,33-45,111H2,2H3/b10-8+,16-12+,17-14+,22-18+,32-19+/t46-,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+,97+,98+,99?,100+,101+,102?,103-,104+,105+,106-,107+/m1/s1

InChIKey

InChIKey=JWYXXCZNFFQYGQ-WLSXIHOXSA-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(C(O[C@H]%14[C@@H](O)[C@H](O)[C@H](O)CO%14)CC(C(C(O[C@@H]%15O[C@@]([C@@H](CO)O)([C@H](O)[C@H]%15O)[H])C(C(C(CC#CC#C)Cl)O)O)O)O)O[C@H]%16O[C@H](CO)[C@@H](O)[C@H]%16O)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@@]%17([C@@](C3)(O[C@@H](/C=C/C=C/CC(C/C=C/C=C/C#CCCC#C/C=C/Cl)N)CC%17)[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(OC%16OCC(O)C(O)C%16O)CC(O)C(O)C(OC%17OC(C(O)CO)C(O)C%17O)C(O)C(O)C(Cl)CC#CC#C)C(O)C(O)C%14O

Other Names for this Substance

  • Prymnesin 1
  • Prymnesin A 1

CAS INSIGHTSTM
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