Bryostatin 1

CAS Registry Number®

83314-01-6
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CAS Name

Bryostatin 1

Molecular Formula

C47H68O17

Molecular Mass

905.03

Cite this Page

Bryostatin 1.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=83314-01-6 (retrieved 2024-04-28) (CAS RN: 83314-01-6).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C47H68O17/c1-10-11-12-13-14-15-39(51)62-43-31(22-41(53)58-9)21-34-25-37(28(2)48)61-42(54)24-32(50)23-35-26-38(59-29(3)49)45(6,7)46(55,63-35)27-36-19-30(20-40(52)57-8)18-33(60-36)16-17-44(4,5)47(43,56)64-34/h12-17,20,22,28,32-38,43,48,50,55-56H,10-11,18-19,21,23-27H2,1-9H3/b13-12+,15-14+,17-16+,30-20+,31-22+/t28-,32-,33+,34+,35-,36+,37-,38+,43+,46+,47-/m1/s1

InChIKey

InChIKey=MJQUEDHRCUIRLF-TVIXENOKSA-N

SMILES

O[C@]12[C@@H](OC(/C=C/C=C/CCC)=O)\C(=C\C(OC)=O)\C[C@](O1)(C[C@]([C@@H](C)O)(OC(=O)C[C@H](O)C[C@]3(O[C@@](O)(C[C@]4(O[C@@](\C=C\C2(C)C)(C/C(=C\C(OC)=O)/C4)[H])[H])C(C)(C)[C@@H](OC(C)=O)C3)[H])[H])[H]

Canonical SMILES

O=C(OC)C=C1CC2OC(C1)CC3(O)OC(CC(O)CC(=O)OC(CC4OC(O)(C(OC(=O)C=CC=CCCC)C(=CC(=O)OC)C4)C(C=C2)(C)C)C(O)C)CC(OC(=O)C)C3(C)C

Other Names for this Substance

  • 2,4-Octadienoic acid, (1S,3S,5Z,7R,8E,11S,12S,13E,15S,17R,21R,23R,25S)-25-(acetyloxy)-1,11,21-trihydroxy-17-[(1R)-1-hydroxyethyl]-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl ester, (2E,4E)-
  • Bryostatin 1
  • 18,27,28,29-Tetraoxatetracyclo[21.3.1.13,7.111,15]nonacosane, bryostatin 1 deriv.
  • 2,4-Octadienoic acid, 25-(acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl ester, [1S-[1R*,3R*,5Z,7S*,8E,11R*,12R*(2E,4E),13E,15R*,17S*(S*),21S*,23S*,25R*]]-
  • [1S-[1R*,3R*,5Z,7S*,8E,11R*,12R*(2E,4E),13E,15R*,17S*(S*),21S*,23S*,25R*]]-25-(Acetyloxy)-1,11,21-trihydroxy-17-(1-hydroxyethyl)-5,13-bis(2-methoxy-2-oxoethylidene)-10,10,26,26-tetramethyl-19-oxo-18,27,28,29-tetraoxatetracyclo[21.3.1.13,7.111,15]nonacos-8-en-12-yl 2,4-octadienoate

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