Aplysiatoxin

CAS Registry Number®

52659-57-1

CAS Name

Aplysiatoxin

Molecular Formula

C32H47BrO10

Molecular Mass

671.61

Cite this Page

Aplysiatoxin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=52659-57-1 (retrieved 2024-11-25) (CAS RN: 52659-57-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C32H47BrO10/c1-17(8-11-24(39-7)22-12-21(35)9-10-23(22)33)29-19(3)26-15-32(42-29)30(5,6)14-18(2)31(38,43-32)16-28(37)40-25(20(4)34)13-27(36)41-26/h9-10,12,17-20,24-26,29,34-35,38H,8,11,13-16H2,1-7H3/t17-,18+,19-,20+,24-,25+,26-,29+,31-,32-/m0/s1

InChIKey

InChIKey=RHJPBGWFGOAEID-BEDNPZBZSA-N

SMILES

CC1(C)[C@@]23O[C@](O)([C@H](C)C1)CC(=O)O[C@@]([C@@H](C)O)(CC(=O)O[C@@](C2)([C@H](C)[C@@]([C@H](CC[C@H](OC)C4=C(Br)C=CC(O)=C4)C)(O3)[H])[H])[H]

Canonical SMILES

O=C1OC2CC3(OC(C(C)CCC(OC)C4=CC(O)=CC=C4Br)C2C)OC(O)(CC(=O)OC(C1)C(O)C)C(C)CC3(C)C

Other Names for this Substance

  • 2,6,10,17-Tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione, 3-[(1S,4S)-4-(2-bromo-5-hydroxyphenyl)-4-methoxy-1-methylbutyl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-, (1S,3R,4S,5S,9R,13S,14R)-
  • Aplysiatoxin
  • 2,6,10,17-Tetraoxatricyclo[11.3.1.11,5]octadecane, aplysiatoxin deriv.
  • (1S,3R,4S,5S,9R,13S,14R)-3-[(1S,4S)-4-(2-Bromo-5-hydroxyphenyl)-4-methoxy-1-methylbutyl]-13-hydroxy-9-[(1R)-1-hydroxyethyl]-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione
  • [1S-[1R*,3S*(1R*,4R*),4R*,5R*,9S*(S*),13R*,14S*]]-3-[4-(2-Bromo-5-hydroxyphenyl)-4-methoxy-1-methylbutyl]-13-hydroxy-9-(1-hydroxyethyl)-4,14,16,16-tetramethyl-2,6,10,17-tetraoxatricyclo[11.3.1.11,5]octadecane-7,11-dione

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