[(1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-yl] acetate

CNP0344045.1 · C42H58O3 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	[(1~{R})-4-[(1~{E},3~{E},5~{E},7~{E},9~{E},11~{E},13~{E},15~{E},17~{E})-18-[(1~{R},4~{R})-4-hydroxy-2,6,6-trimethyl-cyclohex-2-en-1-yl]-3,7,12,16-tetramethyl-octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-3,5,5-trimethyl-cyclohex-3-en-1-yl] acetate
COCONUT ID	CNP0344045.1
InChIKey	DPRVOPNEXZNBGX-UNJNJUTFSA-N
InChI	InChI=1S/C42H58O3/c1-30(18-14-20-32(3)22-24-39-34(5)26-37(44)28-41(39,8)9)16-12-13-17-31(2)19-15-21-33(4)23-25-40-35(6)27-38(45-36(7)43)29-42(40,10)11/h12-26,37-39,44H,27-29H2,1-11H3/b13-12+,18-14+,19-15+,24-22+,25-23+,30-16+,31-17+,32-20+,33-21+/t37-,38+,39-/m0/s1
SMILES	CC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/[C@H]2C(C)=C[C@H](O)CC2(C)C)C(C)(C)C1

Properties

Molecular Formula	C42H58O3
Molecular Weight	610.92
Exact Mass	610.43860
Log P (ALogP)	10.97
TPSA	46.53
H-Bond Donors / Acceptors	1 / 3
Rotatable Bonds	11
Lipinski's Rule of 5 Violations	2
QED Drug-likeness	0.14
NP-likeness	2.12

Classification

NP Pathway	Terpenoids
NP Superclass	Carotenoids (C40)
NP Class	Carotenoids (C40, β-ε)
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Prenol lipids
Chemical Subclass	Tetraterpenoids

Reported in GR-MAPs Plants

Oryza sativa	as “Oryza sativa” in COCONUT

References (1)

10.1093/pcp/pcp096

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.

COCONUT Compound