EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80747209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80747209


InChI Key	QPMSXPMLTYTHGM-ZLQWOROUSA-N
Smiles	CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)C=CC35C
InChI	InChI=1S/C27H38O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h13,15,17-18,21-24H,3-12,14,16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1

InChI Key

QPMSXPMLTYTHGM-ZLQWOROUSA-N

Smiles

CC12CCC3C(C1CCC2OC(=O)CCC4CCCC4)CCC5=CC(=O)C=CC35C

InChI

InChI=1S/C27H38O3/c1-26-15-13-20(28)17-19(26)8-9-21-22-10-11-24(27(22,2)16-14-23(21)26)30-25(29)12-7-18-5-3-4-6-18/h13,15,17-18,21-24H,3-12,14,16H2,1-2H3/t21-,22-,23-,24-,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H38O3
Molecular Weight	410.28
AlogP	6.18
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	43.37
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H38O3

Molecular Weight

410.28

AlogP

6.18

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

43.37

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	106505-90-2
NORMAN SUSDAT
PubChem	71314193
ChemSpider	30646755.0

Resources

Reference

CAS NUMBER

106505-90-2

NORMAN SUSDAT

PubChem

71314193

ChemSpider

30646755.0

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

(17BETA)-3-OXOANDROSTA-1,4-DIEN-17-YL 3-CYCLOPENTYLPROPANOATE

Structure

Physicochemical Descriptors

Cross References