(1S,3S,4S,5aS,9S,9aR)-N-(2,6-Dihydroxyphenyl)-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanamide

CAS Registry Number®

1100821-65-5

CAS Name

(1S,3S,4S,5aS,9S,9aR)-N-(2,6-Dihydroxyphenyl)-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanamide

Molecular Formula

C23H27NO5

Molecular Mass

397.46

Cite this Page

(1S,3S,4S,5aS,9S,9aR)-N-(2,6-Dihydroxyphenyl)-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanamide.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=1100821-65-5 (retrieved 2024-11-22) (CAS RN: 1100821-65-5).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C23H27NO5/c1-21(8-7-18(28)24-19-14(25)4-3-5-15(19)26)17(27)6-9-23-11-13-10-16(20(21)23)29-22(13,2)12-23/h3-6,9,13,16,20,25-26H,7-8,10-12H2,1-2H3,(H,24,28)/t13-,16+,20+,21-,22+,23+/m1/s1

InChIKey

InChIKey=VAXBYZCUDVPKHJ-YIBOSTEYSA-N

SMILES

C(CC(NC1=C(O)C=CC=C1O)=O)[C@@]2(C)[C@]3([C@]4(C[C@@]5([C@](C)(C4)O[C@]3(C5)[H])[H])C=CC2=O)[H]

Canonical SMILES

O=C1C=CC23CC4CC(OC4(C)C2)C3C1(C)CCC(=O)NC=5C(O)=CC=CC5O

Other Names for this Substance

  • 3H-1,4:3,5a-Dimethano-2-benzoxepin-9-propanamide, N-(2,6-dihydroxyphenyl)-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-, (1S,3S,4S,5aS,9S,9aR)-
  • (1S,3S,4S,5aS,9S,9aR)-N-(2,6-Dihydroxyphenyl)-1,4,5,8,9,9a-hexahydro-3,9-dimethyl-8-oxo-3H-1,4:3,5a-dimethano-2-benzoxepin-9-propanamide
  • Platensimycin B3

CAS INSIGHTSTM
Targeted protein degrader structure, illustration