EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID901002305

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID901002305


InChI Key	SGPYSHWNKTXSMU-DEOBSOAFSA-N
Smiles	O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C)CCCCCCCCCCCCCCC
InChI	InChI=1/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-26-32(40)37(42)23-21-30-29-19-18-27-24-28(38)20-22-35(27,2)34(29)31(39)25-36(30,37)3/h24,29-30,34,42H,4-23,25-26H2,1-3H3

InChI Key

SGPYSHWNKTXSMU-DEOBSOAFSA-N

Smiles

O=C(OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C)CCCCCCCCCCCCCCC

InChI

InChI=1/C37H58O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-33(41)43-26-32(40)37(42)23-21-30-29-19-18-27-24-28(38)20-22-35(27,2)34(29)31(39)25-36(30,37)3/h24,29-30,34,42H,4-23,25-26H2,1-3H3

Property Name	Value
Molecular Formula	C37H58O6
Molecular Weight	598.42
AlogP	8.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	17.0
Polar Surface Area	97.74
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C37H58O6

Molecular Weight

598.42

AlogP

8.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

17.0

Polar Surface Area

97.74

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	81910-31-8
NORMAN SUSDAT
PubChem	158194

Resources

Reference

CAS NUMBER

81910-31-8

NORMAN SUSDAT

PubChem

158194

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-DIHYDROXYPREGN-4-ENE-3,11,20-TRIONE 21-PALMITATE

Structure

Physicochemical Descriptors

Cross References