(3R,4R,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid

CNP0290277.1 · C32H48O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

Name	(3R,4R,4aR,6aS,6bR,8aR,11R,12S,12aR,14bS)-3-acetyloxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-1H-picene-4-carboxylic acid
IUPAC Name	(3~{R},4~{R},4~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},11~{R},12~{S},12~{a}~{R},14~{b}~{S})-3-acetoxy-4,6~{a},6~{b},8~{a},11,12,14~{b}-heptamethyl-2,3,4~{a},5,6,7,8,9,10,11,12,12~{a}-dodecahydro-1~{H}-picene-4-carboxylic acid
COCONUT ID	CNP0290277.1
CAS	122651-20-1
InChIKey	OEMFBCQMOLVLCR-YYLQXJDASA-N
InChI	InChI=1S/C32H48O4/c1-19-11-14-28(4)17-18-30(6)22(26(28)20(19)2)9-10-23-29(5)15-13-25(36-21(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h9-10,19-20,24-26H,11-18H2,1-8H3,(H,34,35)/t19-,20+,24-,25-,26+,28-,29-,30-,31-,32-/m1/s1
SMILES	CC(=O)O[C@@H]1CC[C@]2(C)C3=CC=C4[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2[C@@]1(C)C(=O)O

Properties

Molecular Formula	C32H48O4
Molecular Weight	496.73
Exact Mass	496.35526
Log P (ALogP)	7.58
TPSA	63.60
H-Bond Donors / Acceptors	1 / 3
Rotatable Bonds	2
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.40
NP-likeness	3.01

Classification

NP Pathway	Terpenoids
NP Superclass	Triterpenoids
NP Class	Ursane and Taraxastane triterpenoids
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Prenol lipids
Chemical Subclass	Triterpenoids

Reported in GR-MAPs Plants

Boswellia serrata	as “Boswellia serrata” in COCONUT

References (1)

10.1002/MRC.1138

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