(16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadecanamide

CNP0308097.2 · C40H66N2O13 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(16S)-16-hydroxy-N-[2-[5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1H-indol-3-yl]ethyl]octadecanamide
COCONUT ID	CNP0308097.2
InChIKey	RZMPCRFYODCCJN-DJKAJKLHSA-N
InChI	InChI=1S/C40H66N2O13/c1-2-26(44)15-13-11-9-7-5-3-4-6-8-10-12-14-16-32(45)41-20-19-25-22-42-29-18-17-27(21-28(25)29)53-40-38(51)36(49)34(47)31(55-40)24-52-39-37(50)35(48)33(46)30(23-43)54-39/h17-18,21-22,26,30-31,33-40,42-44,46-51H,2-16,19-20,23-24H2,1H3,(H,41,45)/t26-,30+,31+,33+,34+,35-,36-,37+,38+,39+,40+/m0/s1
SMILES	CC[C@H](O)CCCCCCCCCCCCCCC(=O)NCCC1=CNC2=CC=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C12

Properties

Molecular Formula	C40H66N2O13
Molecular Weight	782.97
Exact Mass	782.45649
Log P (ALogP)	2.06
TPSA	243.65
H-Bond Donors / Acceptors	10 / 13
Rotatable Bonds	25
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.06
NP-likeness	0.86

Classification

NP Pathway
NP Superclass
NP Class
Chemical Superclass
Chemical Class
Chemical Subclass

Reported in GR-MAPs Plants

Withania somnifera	as “Withania somnifera” in COCONUT

References (1)

10.1016/J.TET.2004.01.016

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