EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40693410

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40693410


InChI Key	IKVZCNHNKCXZHZ-UHFFFAOYSA-N
Smiles	CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)COS(C)(=O)=O
InChI	InChI=1S/C23H36O7S/c1-7-21(4)12-17(30-18(25)13-29-31(6,27)28)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3

InChI Key

IKVZCNHNKCXZHZ-UHFFFAOYSA-N

Smiles

CC1CCC23CCC(=O)C2C1(C)C(CC(C)(C=C)C(O)C3C)OC(=O)COS(C)(=O)=O

InChI

InChI=1S/C23H36O7S/c1-7-21(4)12-17(30-18(25)13-29-31(6,27)28)22(5)14(2)8-10-23(15(3)20(21)26)11-9-16(24)19(22)23/h7,14-15,17,19-20,26H,1,8-13H2,2-6H3

Property Name	Value
Molecular Formula	C23H36O7S1
Molecular Weight	456.22
AlogP	2.87
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	106.97
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C23H36O7S1

Molecular Weight

456.22

AlogP

2.87

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

106.97

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	60924-38-1
NORMAN SUSDAT
PubChem	76007371
ChemSpider	57578916.0

Resources

Reference

CAS NUMBER

60924-38-1

NORMAN SUSDAT

PubChem

76007371

ChemSpider

57578916.0

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

PLEUROMUTILIN-22-MESYLATE

Structure

Physicochemical Descriptors

Cross References