EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90188083

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90188083


InChI Key	SNMKPDYDNGYYEM-PYAFTSMNSA-N
Smiles	CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C1(O)C(=O)COC(=O)C
InChI	InChI=1S/C24H32O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h8,12,14,18,20,28H,5-7,9-11,13H2,1-4H3/t14-,18-,20-,22+,23+,24+/m0/s1

InChI Key

SNMKPDYDNGYYEM-PYAFTSMNSA-N

Smiles

CC1CC2C3CCC4=CC(=O)CCC4(C)C3=CCC2(C)C1(O)C(=O)COC(=O)C

InChI

InChI=1S/C24H32O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h8,12,14,18,20,28H,5-7,9-11,13H2,1-4H3/t14-,18-,20-,22+,23+,24+/m0/s1

Property Name	Value
Molecular Formula	C24H32O5
Molecular Weight	400.22
AlogP	3.55
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	80.67
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H32O5

Molecular Weight

400.22

AlogP

3.55

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

80.67

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	34542-56-8
NORMAN SUSDAT
PubChem	13519827
ChemSpider	21229915.0

Resources

Reference

CAS NUMBER

34542-56-8

NORMAN SUSDAT

PubChem

13519827

ChemSpider

21229915.0

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

17,21-DIHYDROXY-16ALPHA-METHYLPREGNA-4,9(11)-DIENE-3,20-DIONE 21-ACETATE

Structure

Physicochemical Descriptors

Cross References