EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00235294

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00235294


InChI Key	QOCHLIUSCKIIRS-JGCKISFHSA-N
Smiles	CCCCCCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C
InChI	InChI=1S/C28H38O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h11,13,15,20-21,25,33H,4-10,12,14,16-17H2,1-3H3/t20-,21+,25+,26+,27+,28-/m0/s1

InChI Key

QOCHLIUSCKIIRS-JGCKISFHSA-N

Smiles

CCCCCCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC12C

InChI

InChI=1S/C28H38O6/c1-4-5-6-7-8-24(32)34-17-23(31)28(33)14-12-21-20-10-9-18-15-19(29)11-13-26(18,2)25(20)22(30)16-27(21,28)3/h11,13,15,20-21,25,33H,4-10,12,14,16-17H2,1-3H3/t20-,21+,25+,26+,27+,28-/m0/s1

Property Name	Value
Molecular Formula	C28H38O6
Molecular Weight	470.27
AlogP	4.29
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	97.74
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C28H38O6

Molecular Weight

470.27

AlogP

4.29

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

97.74

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	85959-59-7
NORMAN SUSDAT
PubChem	44150310
ChemSpider	21165268.0

Resources

Reference

CAS NUMBER

85959-59-7

NORMAN SUSDAT

PubChem

44150310

ChemSpider

21165268.0

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-DIHYDROXYPREGNA-1,4-DIENE-3,11,20-TRIONE 21-HEPTANOATE

Structure

Physicochemical Descriptors

Cross References