Cas no 37409-51-1 (3,8-Dihydroxy-15-labdanoic acid; (ent-3β,8α,13S)-form)

3,8-Dihydroxy-15-labdanoic acid; (ent-3β,8α,13S)-form structure
37409-51-1 structure
Product Name:3,8-Dihydroxy-15-labdanoic acid; (ent-3β,8α,13S)-form
CAS No:37409-51-1
MF:C20H36O4
MW:340.497447013855
CID:321311
Update Time:2024-02-29

3,8-Dihydroxy-15-labdanoic acid; (ent-3β,8α,13S)-form Chemical and Physical Properties

Names and Identifiers

    • 1-Naphthalenepentanoicacid, decahydro-2,6-dihydroxy-b,2,5,5,8a-pentamethyl-, (bR,1S,2S,4aS,6R,8aR)-
    • (1S,4aβ,βR)-Decahydro-2β,6α-dihydroxy-β,2,5,5,8aα-pentamethyl-1-naphthalenepentanoic acid
    • 1-Naphthalenepentanoicacid, decahydro-2,6-dihydroxy-b,2,5,5,8a-pentamethyl-, [1S-[1a(S*),2b,4ab,6a,8aa]]-
    • Lithofellic acid
    • CID 101316995
    • 3,8-Dihydroxy-15-labdanoic acid; (ent-3β,8α,13S)-form
    • Inchi: 1S/C20H36O4/c1-13(12-17(22)23)6-7-15-19(4)10-9-16(21)18(2,3)14(19)8-11-20(15,5)24/h13-16,21,24H,6-12H2,1-5H3,(H,22,23)/t13-,14-,15+,16-,19-,20+/m1/s1
    • InChI Key: QBLCBVUJOBOSCE-HDRHIQQSSA-N
    • SMILES: O[C@@]1(C)CC[C@@H]2C(C)(C)[C@@H](CC[C@@]2(C)[C@@H]1CC[C@@H](C)CC(=O)O)O

Computed Properties

  • Exact Mass: 340.261
  • Monoisotopic Mass: 340.261
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 3
  • Hydrogen Bond Acceptor Count: 4
  • Heavy Atom Count: 24
  • Rotatable Bond Count: 5
  • Complexity: 474
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 6
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 77.8

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