Shoreic acid

CAS Registry Number®

21671-00-1

CAS Name

Shoreic acid

Molecular Formula

C30H50O4

Molecular Mass

474.72

Cite this Page

Shoreic acid.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=21671-00-1 (retrieved 2024-12-28) (CAS RN: 21671-00-1).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Compound Properties

  • Melting Point (1)

    102-104 °C

Source(s)

  • (1) Denotes property values from the ZIC/VINITI data file provided by InfoChem.

Other Names and Identifiers

InChI

InChI=1S/C30H50O4/c1-19(2)20-11-17-29(7)23(27(20,5)15-14-25(31)32)10-9-21-22(12-16-28(21,29)6)30(8)18-13-24(34-30)26(3,4)33/h20-24,33H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,24+,27-,28+,29+,30-/m0/s1

InChIKey

InChIKey=ZKBGKWZSOPPDSD-INPVNEGFSA-N

SMILES

C[C@]12[C@@]3(C)[C@@]([C@](CCC(O)=O)(C)[C@H](C(C)=C)CC3)(CC[C@@]1([C@](CC2)([C@@]4(C)O[C@@H](C(C)(C)O)CC4)[H])[H])[H]

Canonical SMILES

O=C(O)CCC1(C)C(C(=C)C)CCC2(C)C1CCC3C(CCC32C)C4(OC(CC4)C(O)(C)C)C

Other Names for this Substance

  • 1H-Benz[e]indene-6-propanoic acid, dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S,5R)-tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-, (3S,3aR,5aR,6S,7S,9aR,9bR)-
  • 3,4-Secodammar-4(28)-en-3-oic acid, 20,24-epoxy-25-hydroxy-, (24R)-
  • (3S,3aR,5aR,6S,7S,9aR,9bR)-Dodecahydro-6,9a,9b-trimethyl-7-(1-methylethenyl)-3-[(2S,5R)-tetrahydro-5-(1-hydroxy-1-methylethyl)-2-methyl-2-furanyl]-1H-benz[e]indene-6-propanoic acid
  • Shoreic acid
  • Shoric acid

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