EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2E76572CUD
EPA CompTox	DTXSID90163597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2E76572CUD

EPA CompTox

DTXSID90163597


InChI Key	SUTPUCLJAVPJRS-UHFFFAOYSA-N
Smiles	COC(=O)CC(O)CC(O)C=Cc1c(nc(nc1-c1ccc(F)cc1)N(C)S(C)(=O)=O)C(C)C
InChI	InChI=1S/C23H30FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,17-18,28-29H,12-13H2,1-5H3

InChI Key

SUTPUCLJAVPJRS-UHFFFAOYSA-N

Smiles

COC(=O)CC(O)CC(O)C=Cc1c(nc(nc1-c1ccc(F)cc1)N(C)S(C)(=O)=O)C(C)C

InChI

InChI=1S/C23H30FN3O6S/c1-14(2)21-19(11-10-17(28)12-18(29)13-20(30)33-4)22(15-6-8-16(24)9-7-15)26-23(25-21)27(3)34(5,31)32/h6-11,14,17-18,28-29H,12-13H2,1-5H3

Property Name	Value
Molecular Formula	C23H30F1N3O6S1
Molecular Weight	495.18
AlogP	2.49
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	10.0
Polar Surface Area	129.92
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C23H30F1N3O6S1

Molecular Weight

495.18

AlogP

2.49

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

10.0

Polar Surface Area

129.92

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	147118-40-9
NORMAN SUSDAT
FDA SRS	2E76572CUD
PubChem	71144933
ChemSpider	31044924.0

Resources

Reference

CAS NUMBER

147118-40-9

NORMAN SUSDAT

FDA SRS

2E76572CUD

PubChem

71144933

ChemSpider

31044924.0

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

ROSUVASTATIN METHYL ESTER

Structure

Physicochemical Descriptors

Cross References