22477-85-6

CNP0264245.2 · C30H46O3 · View on COCONUT ↗

2D Structure

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Identifiers

Name	22477-85-6
IUPAC Name	(1~{R},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{R},14~{b}~{S})-10-hydroxy-1,6~{a},6~{b},9,9,12~{a}-hexamethyl-2-methylene-1,3,4,5,6,6~{a},7,8,8~{a},10,11,12,13,14~{b}-tetradecahydropicene-4~{a}-carboxylic acid
COCONUT ID	CNP0264245.2
CAS	22477-85-6
InChIKey	RSYAFUAKPCXDDM-SSMFGXPISA-N
InChI	InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,19,21-24,31H,1,9-17H2,2-7H3,(H,32,33)/t19-,21-,22+,23-,24-,27-,28+,29+,30-/m0/s1
SMILES	C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C

Properties

Molecular Formula	C30H46O3
Molecular Weight	454.70
Exact Mass	454.34470
Log P (ALogP)	7.01
TPSA	57.53
H-Bond Donors / Acceptors	2 / 2
Rotatable Bonds	1
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.42
NP-likeness	3.41

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

Salvia officinalis	as “Salvia officinalis” in COCONUT

References (1)

10.1021/JF062610+

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