EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PY8N5V3S0D

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PY8N5V3S0D


InChI Key	KSQFFJKKJAEKTB-KAYWLYCHSA-N
Smiles	CCC1=C(C)C(=O)N[C@@H]1Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChI	InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t26-,27-/m1/s1

InChI Key

KSQFFJKKJAEKTB-KAYWLYCHSA-N

Smiles

CCC1=C(C)C(=O)N[C@@H]1Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C

InChI

InChI=1S/C33H42N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h8,26-27,34-35H,2,7,9-15H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/t26-,27-/m1/s1

Property Name	Value
Molecular Formula	C33H42N4O6
Molecular Weight	590.31
AlogP	5.58
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	14.0
Polar Surface Area	171.36
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C33H42N4O6

Molecular Weight

590.31

AlogP

5.58

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

14.0

Polar Surface Area

171.36

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	17208-65-0
NORMAN SUSDAT
FDA SRS	PY8N5V3S0D

Resources

Reference

CAS NUMBER

17208-65-0

NORMAN SUSDAT

FDA SRS

PY8N5V3S0D

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

UROBILINOGEN

Structure

Physicochemical Descriptors

Cross References