EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00233679

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00233679


InChI Key	DZJOCIZYNQZSAL-VZKQCUHKSA-N
Smiles	CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1C(=O)COC(=O)C)OC(=O)C
InChI	InChI=1S/C26H34O6/c1-14-10-20-19-7-6-17-11-18(29)8-9-25(17,4)24(19)22(32-16(3)28)12-26(20,5)23(14)21(30)13-31-15(2)27/h8-9,11,14,19-20,22-24H,6-7,10,12-13H2,1-5H3/t14-,19+,20-,22+,23-,24+,25-,26-/m0/s1

InChI Key

DZJOCIZYNQZSAL-VZKQCUHKSA-N

Smiles

CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(CC2(C)C1C(=O)COC(=O)C)OC(=O)C

InChI

InChI=1S/C26H34O6/c1-14-10-20-19-7-6-17-11-18(29)8-9-25(17,4)24(19)22(32-16(3)28)12-26(20,5)23(14)21(30)13-31-15(2)27/h8-9,11,14,19-20,22-24H,6-7,10,12-13H2,1-5H3/t14-,19+,20-,22+,23-,24+,25-,26-/m0/s1

Property Name	Value
Molecular Formula	C26H34O6
Molecular Weight	442.24
AlogP	3.83
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	86.74
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C26H34O6

Molecular Weight

442.24

AlogP

3.83

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

86.74

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	84682-40-6
NORMAN SUSDAT
PubChem	56841105
ChemSpider	21164293.0

Resources

Reference

CAS NUMBER

84682-40-6

NORMAN SUSDAT

PubChem

56841105

ChemSpider

21164293.0

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

11BETA,21-DIHYDROXY-16ALPHA-METHYLPREGNA-1,4-DIENE-3,20-DIONE 11,21-DI(ACETATE)

Structure

Physicochemical Descriptors

Cross References