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COCONUT Compound

19466-47-8

CNP0234921.6 · C29H52O · View on COCONUT ↗

2D Structure

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Identifiers

Name19466-47-8
IUPAC Name(3~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-17-[(1~{R},4~{R})-4-ethyl-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-3-ol
COCONUT IDCNP0234921.6
InChIKeyLGJMUZUPVCAVPU-KZXGMYDKSA-N
InChIInChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3/t20-,21-,22?,23+,24+,25-,26+,27+,28+,29-/m1/s1
SMILESCC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C

Properties

Molecular FormulaC29H52O
Molecular Weight416.73
Exact Mass416.40182
Log P (ALogP)8.10
TPSA20.23
H-Bond Donors / Acceptors1 / 1
Rotatable Bonds6
Lipinski's Rule of 5 Violations1
QED Drug-likeness0.46
NP-likeness2.39

Classification

NP PathwayTerpenoids
NP SuperclassSteroids
NP ClassCholestane steroids
Chemical SuperclassLipids and lipid-like molecules
Chemical ClassSteroids and steroid derivatives
Chemical SubclassStigmastanes and derivatives

Reported in GR-MAPs Plants

Oryza sativa as “Oryza sativa” in COCONUT

References (3)

  1. 10.1007/S11745-997-0026-Z
  2. 10.1016/C2016-0-02191-5
  3. 10.1016/S0031-9422(00)84774-3

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.