(1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},8~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-acetoxy-1-isopropenyl-3~{a},5~{a},5~{b},8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

CNP0145173.3 · C32H50O4 · View on COCONUT ↗

2D Structure

Download 2D SDF Download 3D SDF

Identifiers

IUPAC Name	(1~{R},3~{a}~{R},5~{a}~{R},5~{b}~{R},7~{a}~{R},8~{R},9~{R},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-9-acetoxy-1-isopropenyl-3~{a},5~{a},5~{b},8,11~{a}-pentamethyl-1,2,3,4,5,6,7,7~{a},9,10,11,11~{b},12,13,13~{a},13~{b}-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
COCONUT ID	CNP0145173.3
InChIKey	DULLEXJVWYWBKQ-BRSKACALSA-N
InChI	InChI=1S/C32H50O4/c1-19(2)21-11-14-28(4)17-18-30(6)22(26(21)28)9-10-23-29(5)15-13-25(36-20(3)33)32(8,27(34)35)24(29)12-16-31(23,30)7/h21-26H,1,9-18H2,2-8H3,(H,34,35)/t21-,22+,23+,24+,25+,26+,28+,29+,30+,31+,32+/m0/s1
SMILES	C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(C)=O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]12

Properties

Molecular Formula	C32H50O4
Molecular Weight	498.75
Exact Mass	498.37091
Log P (ALogP)	7.66
TPSA	63.60
H-Bond Donors / Acceptors	1 / 3
Rotatable Bonds	3
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.32
NP-likeness	2.98

Classification

NP Pathway	Terpenoids
NP Superclass	Triterpenoids
NP Class	Lupane 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.1212

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