(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-2,16-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one

CNP0405497.2 · C34H50O12 · View on COCONUT ↗

2D Structure

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Identifiers

IUPAC Name	(1S,2R,5S,6S,7R,9R,11S,12S,15R,16S)-5,6-dihydroxy-2,16-dimethyl-15-[(1S)-1-[(2R)-4-methyl-6-oxo-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-3-one
COCONUT ID	CNP0405497.2
InChIKey	URTVJNWIDYWJDO-FFFLRIOSSA-N
InChI	InChI=1S/C34H50O12/c1-14-9-22(44-30(42)17(14)13-43-31-28(40)27(39)26(38)23(12-35)45-31)15(2)18-5-6-19-16-10-25-34(46-25)29(41)21(36)11-24(37)33(34,4)20(16)7-8-32(18,19)3/h15-16,18-23,25-29,31,35-36,38-41H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21-,22+,23+,25+,26+,27-,28+,29-,31+,32+,33-,34-/m0/s1
SMILES	CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1

Properties

Molecular Formula	C34H50O12
Molecular Weight	650.76
Exact Mass	650.33023
Log P (ALogP)	0.37
TPSA	195.74
H-Bond Donors / Acceptors	6 / 12
Rotatable Bonds	6
Lipinski's Rule of 5 Violations	3
QED Drug-likeness	0.17
NP-likeness	3.18

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/S0040-4020(02)01601-0

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