EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00966450

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00966450


InChI Key	JKRMOSPJNPCGSZ-QNAHPZDQSA-N
Smiles	O=C1C=CC2(C(=C1)CCC3C4CC(C)C(C(=O)COC(=O)C)C4(C)CC5OC532)C
InChI	InChI=1/C24H30O5/c1-13-9-18-17-6-5-15-10-16(26)7-8-23(15,4)24(17)20(29-24)11-22(18,3)21(13)19(27)12-28-14(2)25/h7-8,10,13,17-18,20-21H,5-6,9,11-12H2,1-4H3

InChI Key

JKRMOSPJNPCGSZ-QNAHPZDQSA-N

Smiles

O=C1C=CC2(C(=C1)CCC3C4CC(C)C(C(=O)COC(=O)C)C4(C)CC5OC532)C

InChI

InChI=1/C24H30O5/c1-13-9-18-17-6-5-15-10-16(26)7-8-23(15,4)24(17)20(29-24)11-22(18,3)21(13)19(27)12-28-14(2)25/h7-8,10,13,17-18,20-21H,5-6,9,11-12H2,1-4H3

Property Name	Value
Molecular Formula	C24H30O5
Molecular Weight	398.21
AlogP	3.42
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	72.97
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H30O5

Molecular Weight

398.21

AlogP

3.42

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

72.97

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	52092-65-6
NORMAN SUSDAT
PubChem	104076

Resources

Reference

CAS NUMBER

52092-65-6

NORMAN SUSDAT

PubChem

104076

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

9ß,11ß-EPOXY-21-HYDROXY-16A-METHYLPREGNA-1,4-DIENE-3,20-DIONE 21-ACETATE

Structure

Physicochemical Descriptors

Cross References