EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3L33UD42X4

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3L33UD42X4


InChI Key	IWSXBCZCPVUWHT-UHFFFAOYSA-N
Smiles	CC1CC2(C)C(CCC2(OC(C)=O)C(C)=O)C2CCC3=CC(=O)CCC3C12
InChI	InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3

InChI Key

IWSXBCZCPVUWHT-UHFFFAOYSA-N

Smiles

CC1CC2(C)C(CCC2(OC(C)=O)C(C)=O)C2CCC3=CC(=O)CCC3C12

InChI

InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3

Property Name	Value
Molecular Formula	C23H32O4
Molecular Weight	372.23
AlogP	4.27
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	60.44
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C23H32O4

Molecular Weight

372.23

AlogP

4.27

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

60.44

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	25092-41-5
NORMAN SUSDAT
FDA SRS	3L33UD42X4
PubChem	9820838
ChemSpider	16736537.0

Resources

Reference

CAS NUMBER

25092-41-5

NORMAN SUSDAT

FDA SRS

3L33UD42X4

PubChem

9820838

ChemSpider

16736537.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

NORGESTOMET

Structure

Physicochemical Descriptors

Cross References