[(1S,2S,4S,5R,7R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl] hydrogen sulfate

CNP0154297.3 · C28H40O10S · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	[(1S,2S,4S,5R,7R,10R,11S,14S,15S,18S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5,15-dihydroxy-10,14-dimethyl-9-oxo-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadecan-7-yl] hydrogen sulfate
COCONUT ID	CNP0154297.3
InChIKey	UPDQBLXDBCLBFJ-WRKXBZDGSA-N
InChI	InChI=1S/C28H40O10S/c1-13-10-19(36-24(30)14(13)2)15(3)27(31)9-7-17-21-18(6-8-25(17,27)4)26(5)20(29)11-16(38-39(33,34)35)12-28(26,32)23-22(21)37-23/h15-19,21-23,31-32H,6-12H2,1-5H3,(H,33,34,35)/t15-,16+,17+,18+,19-,21+,22+,23+,25+,26+,27+,28+/m1/s1
SMILES	CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](OS(=O)(=O)O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1

Properties

Molecular Formula	C28H40O10S
Molecular Weight	568.69
Exact Mass	568.23422
Log P (ALogP)	2.52
TPSA	159.96
H-Bond Donors / Acceptors	3 / 9
Rotatable Bonds	4
Lipinski's Rule of 5 Violations	1
QED Drug-likeness	0.26
NP-likeness	3.04

Classification

NP Pathway	Terpenoids
NP Superclass	Steroids
NP Class	Ergostane steroids
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Withania somnifera	as “Withania somnifera” in COCONUT

References (1)

10.1016/J.PHYTOCHEM.2005.10.001

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