EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N6YFU80HRG

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N6YFU80HRG


InChI Key	LKZQTNSAWVCNMU-UHFFFAOYSA-N
Smiles	CCCCCCCC(C)c1cc(OC(=O)CCCCN(CC)CC)c2c(OC(C)(C)C3=C2CCCC3)c1
InChI	InChI=1S/C33H53NO3/c1-7-10-11-12-13-18-25(4)26-23-29(36-31(35)21-16-17-22-34(8-2)9-3)32-27-19-14-15-20-28(27)33(5,6)37-30(32)24-26/h23-25H,7-22H2,1-6H3

InChI Key

LKZQTNSAWVCNMU-UHFFFAOYSA-N

Smiles

CCCCCCCC(C)c1cc(OC(=O)CCCCN(CC)CC)c2c(OC(C)(C)C3=C2CCCC3)c1

InChI

InChI=1S/C33H53NO3/c1-7-10-11-12-13-18-25(4)26-23-29(36-31(35)21-16-17-22-34(8-2)9-3)32-27-19-14-15-20-28(27)33(5,6)37-30(32)24-26/h23-25H,7-22H2,1-6H3

Property Name	Value
Molecular Formula	C33H53N1O3
Molecular Weight	511.4
AlogP	9.07
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	15.0
Polar Surface Area	38.77
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C33H53N1O3

Molecular Weight

511.4

AlogP

9.07

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

15.0

Polar Surface Area

38.77

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	74912-19-9
NORMAN SUSDAT
FDA SRS	N6YFU80HRG

Resources

Reference

CAS NUMBER

74912-19-9

NORMAN SUSDAT

FDA SRS

N6YFU80HRG

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

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