EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W28FJ301MU

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W28FJ301MU


InChI Key	DRWKZQHXBXCXEO-ONNUEXRDSA-N
Smiles	O=C(OC1=CC=C(C=C1)NC(=O)C=2C=CC=CC2)CCCCCCC3C(=O)CC(O)C3SCC(O)(C)CCCCC
InChI	InChI=1/C33H45NO6S/c1-3-4-12-21-33(2,39)23-41-31-27(28(35)22-29(31)36)15-10-5-6-11-16-30(37)40-26-19-17-25(18-20-26)34-32(38)24-13-8-7-9-14-24/h7-9,13-14,17-20,27,29,31,36,39H,3-6,10-12,15-16,21-23H2,1-2H3,(H,34,38)

InChI Key

DRWKZQHXBXCXEO-ONNUEXRDSA-N

Smiles

O=C(OC1=CC=C(C=C1)NC(=O)C=2C=CC=CC2)CCCCCCC3C(=O)CC(O)C3SCC(O)(C)CCCCC

InChI

InChI=1/C33H45NO6S/c1-3-4-12-21-33(2,39)23-41-31-27(28(35)22-29(31)36)15-10-5-6-11-16-30(37)40-26-19-17-25(18-20-26)34-32(38)24-13-8-7-9-14-24/h7-9,13-14,17-20,27,29,31,36,39H,3-6,10-12,15-16,21-23H2,1-2H3,(H,34,38)

Property Name	Value
Molecular Formula	C33H45NO6S
Molecular Weight	583.3
AlogP	6.57
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	112.93
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C33H45NO6S

Molecular Weight

583.3

AlogP

6.57

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

17.0

Polar Surface Area

112.93

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	67040-53-3
NORMAN SUSDAT
FDA SRS	W28FJ301MU
PubChem	72174

Resources

Reference

CAS NUMBER

67040-53-3

NORMAN SUSDAT

FDA SRS

W28FJ301MU

PubChem

72174

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

TIPROSTANIDE

Structure

Physicochemical Descriptors

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