Valnemulin

CAS Registry Number®

101312-92-9

CAS Name

Valnemulin

Molecular Formula

C31H52N2O5S

Molecular Mass

564.82

Cite this Page

Valnemulin.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=101312-92-9 (retrieved 2024-11-21) (CAS RN: 101312-92-9).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C31H52N2O5S/c1-10-29(8)15-22(38-23(35)16-39-28(6,7)17-33-27(37)24(32)18(2)3)30(9)19(4)11-13-31(20(5)26(29)36)14-12-21(34)25(30)31/h10,18-20,22,24-26,36H,1,11-17,32H2,2-9H3,(H,33,37)/t19-,20+,22-,24-,25+,26+,29-,30+,31+/m1/s1

InChIKey

InChIKey=LLYYNOVSVPBRGV-MVNKZKPCSA-N

SMILES

C[C@@H]1[C@]23[C@]([C@](C)([C@H](OC(CSC(CNC([C@@H](C(C)C)N)=O)(C)C)=O)C[C@](C=C)(C)[C@H]1O)[C@H](C)CC2)(C(=O)CC3)[H]

Canonical SMILES

O=C(OC1CC(C=C)(C)C(O)C(C)C23CCC(=O)C3C1(C)C(C)CC2)CSC(C)(C)CNC(=O)C(N)C(C)C

Other Names for this Substance

  • Acetic acid, 2-[[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester
  • Acetic acid, [[2-[(2-amino-3-methyl-1-oxobutyl)amino]-1,1-dimethylethyl]thio]-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, [3aS-[3aα,4β,5α,6α,8β(S*),9α,9aβ,10S*]]-
  • Acetic acid, [[2-[[(2R)-2-amino-3-methyl-1-oxobutyl]amino]-1,1-dimethylethyl]thio]-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester
  • 3a,9-Propano-3aH-cyclopentacyclooctene, acetic acid deriv.
  • Valnemulin

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CAS INSIGHTSTM
Targeted protein degrader structure, illustration