3-Pyridinecarboxylic acid, [6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-2,2,9-trimethyl-4-[(3-pyridinylcarbonyl)oxy]-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester, (3R,4S,5S,5aR,6S,7R,9S,9aR)-rel-(-)-

CAS Registry Number®

61231-06-9

CAS Name

3-Pyridinecarboxylic acid, [6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-2,2,9-trimethyl-4-[(3-pyridinylcarbonyl)oxy]-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester, (3R,4S,5S,5aR,6S,7R,9S,9aR)-rel-(-)-

Molecular Formula

C38H40N2O11

Molecular Mass

700.73

Cite this Page

3-Pyridinecarboxylic acid, [6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-2,2,9-trimethyl-4-[(3-pyridinylcarbonyl)oxy]-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester, (3R,4S,5S,5aR,6S,7R,9S,9aR)-rel-(-)-.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=61231-06-9 (retrieved 2025-01-20) (CAS RN: 61231-06-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C38H40N2O11/c1-22-17-29(47-23(2)41)31(48-24(3)42)37(21-46-33(43)26-13-9-15-39-19-26)32(50-34(44)25-11-7-6-8-12-25)30(28-18-38(22,37)51-36(28,4)5)49-35(45)27-14-10-16-40-20-27/h6-16,19-20,22,28-32H,17-18,21H2,1-5H3/t22-,28+,29+,30-,31+,32+,37+,38+/m1/s1

InChIKey

InChIKey=JNJVNIAUYUVQJX-VIUWVPTDSA-N

SMILES

C(OC(=O)C=1C=CC=NC1)[C@@]23[C@]4(C[C@@]([C@@H](OC(=O)C=5C=CC=NC5)[C@@H]2OC(=O)C6=CC=CC=C6)(C(C)(C)O4)[H])[C@H](C)C[C@H](OC(C)=O)[C@@H]3OC(C)=O

Canonical SMILES

O=C(OCC12C(OC(=O)C)C(OC(=O)C)CC(C)C32OC(C)(C)C(C3)C(OC(=O)C=4C=NC=CC4)C1OC(=O)C=5C=CC=CC5)C=6C=NC=CC6

Other Names for this Substance

  • 3-Pyridinecarboxylic acid, [6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-2,2,9-trimethyl-4-[(3-pyridinylcarbonyl)oxy]-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester, (3R,4S,5S,5aR,6S,7R,9S,9aR)-rel-(-)-
  • 3-Pyridinecarboxylic acid, [6,7-bis(acetyloxy)-5-(benzoyloxy)octahydro-2,2,9-trimethyl-4-[(3-pyridinylcarbonyl)oxy]-5aH-3,9a-methano-1-benzoxepin-5a-yl]methyl ester, (3α,4α,5β,5aα,6α,7α,9α,9aα)-(-)-
  • Cathedulin 2
  • Catheduline E 2
  • Cathedulin E 2