(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-17-[(1~{S})-1,5-dihydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-diol

CNP0220153.2 · C27H46O4 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(3~{S},8~{S},9~{S},10~{R},13~{S},14~{S},16~{S},17~{R})-17-[(1~{S})-1,5-dihydroxy-1,5-dimethyl-hexyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,16-diol
COCONUT ID	CNP0220153.2
InChIKey	KQTBMRBMNBEPAZ-MUACKCICSA-N
InChI	InChI=1S/C27H46O4/c1-24(2,30)11-6-12-27(5,31)23-22(29)16-21-19-8-7-17-15-18(28)9-13-25(17,3)20(19)10-14-26(21,23)4/h7,18-23,28-31H,6,8-16H2,1-5H3/t18-,19+,20-,21-,22-,23-,25-,26-,27-/m0/s1
SMILES	CC(C)(O)CCC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C

Properties

Molecular Formula	C27H46O4
Molecular Weight	434.66
Exact Mass	434.33961
Log P (ALogP)	4.59
TPSA	80.92
H-Bond Donors / Acceptors	4 / 4
Rotatable Bonds	5
Lipinski's Rule of 5 Violations	0
QED Drug-likeness	0.48
NP-likeness	2.69

Classification

NP Pathway	Terpenoids
NP Superclass	Steroids
NP Class	Cholestane steroids
Chemical Superclass	Lipids and lipid-like molecules
Chemical Class	Steroids and steroid derivatives
Chemical Subclass	Cholestane steroids

Reported in GR-MAPs Plants

Commiphora wightii	as “Commiphora wightii” in COCONUT

References (1)

10.1016/S0031-9422(02)00388-6

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