EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00234262

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00234262


InChI Key	GFNGHNQLACFSPX-GHJVWEBLSA-N
Smiles	CCCCCCCCCC(=O)C(O)C(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChI	InChI=1S/C31H48O5/c1-4-5-6-7-8-9-10-11-26(33)28(34)29(35)36-27-15-14-24-23-13-12-21-20-22(32)16-18-30(21,2)25(23)17-19-31(24,27)3/h20,23-25,27-28,34H,4-19H2,1-3H3/t23-,24-,25-,27+,28-,30-,31+/m1/s1

InChI Key

GFNGHNQLACFSPX-GHJVWEBLSA-N

Smiles

CCCCCCCCCC(=O)C(O)C(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C

InChI

InChI=1S/C31H48O5/c1-4-5-6-7-8-9-10-11-26(33)28(34)29(35)36-27-15-14-24-23-13-12-21-20-22(32)16-18-30(21,2)25(23)17-19-31(24,27)3/h20,23-25,27-28,34H,4-19H2,1-3H3/t23-,24-,25-,27+,28-,30-,31+/m1/s1

Property Name	Value
Molecular Formula	C31H48O5
Molecular Weight	500.35
AlogP	6.5
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	80.67
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C31H48O5

Molecular Weight

500.35

AlogP

6.5

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

80.67

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	85135-81-5
NORMAN SUSDAT
PubChem	56841460
ChemSpider	21164620.0

Resources

Reference

CAS NUMBER

85135-81-5

NORMAN SUSDAT

PubChem

56841460

ChemSpider

21164620.0

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-HYDROXYANDROST-4-EN-3-ONE DECANOYLGLYCOLATE

Structure

Physicochemical Descriptors

Cross References