3-Pyridinecarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,20S,21S,22S)-10,13,14,21-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-22-yl ester, rel-

CAS Registry Number®

220751-22-4
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CAS Name

3-Pyridinecarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,20S,21S,22S)-10,13,14,21-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-22-yl ester, rel-

Molecular Formula

C42H48N2O18

Molecular Mass

868.83

Cite this Page

3-Pyridinecarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,20S,21S,22S)-10,13,14,21-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-22-yl ester, rel-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=220751-22-4 (retrieved 2024-09-20) (CAS RN: 220751-22-4).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C42H48N2O18/c1-19-20(2)36(50)61-33-31(56-22(4)46)35(59-25(7)49)41(18-54-21(3)45)34(58-24(6)48)30(60-37(51)26-12-10-14-43-16-26)28-32(57-23(5)47)42(41,40(33,9)53)62-39(28,8)17-55-38(52)27-13-11-15-44-29(19)27/h10-16,19-20,28,30-35,53H,17-18H2,1-9H3/t19?,20?,28-,30+,31+,32-,33+,34-,35+,39+,40+,41-,42+/m1/s1

InChIKey

InChIKey=WYGMSWSZNDHDMQ-LXMBSEAXSA-N

SMILES

C(OC(C)=O)[C@]12[C@@]34[C@H](OC(C)=O)[C@]([C@@](C)(O3)COC(=O)C=5C(C(C)C(C)C(=O)O[C@]([C@]4(C)O)([C@H](OC(C)=O)[C@@H]1OC(C)=O)[H])=NC=CC5)([C@H](OC(=O)C=6C=CC=NC6)[C@H]2OC(C)=O)[H]

Canonical SMILES

O=C1OCC2(OC34C(OC(=O)C)C2C(OC(=O)C=5C=NC=CC5)C(OC(=O)C)C4(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C(C)C(C6=NC=CC=C16)C)C3(O)C)C

Other Names for this Substance

  • 3-Pyridinecarboxylic acid, (8R,9R,10R,11S,12R,13R,14R,15S,20S,21S,22S)-10,13,14,21-tetrakis(acetyloxy)-12-[(acetyloxy)methyl]-5,7,8,9,10,12,13,14,15,17,18,19-dodecahydro-20-hydroxy-8,18,19,20-tetramethyl-5,17-dioxo-8,11-epoxy-9,12-ethano-11,15-methano-11H-[1,8]dioxacycloheptadecino[4,3-b]pyridin-22-yl ester, rel-
  • Aquifoliunine E-IV
  • (-)-Aquifoliunine E-IV