EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3G7O9LRT91
EPA CompTox	DTXSID30163798

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3G7O9LRT91

EPA CompTox

DTXSID30163798


InChI Key	FTCMVLQJMIXDSI-UHFFFAOYSA-N
Smiles	CCOC(=O)c1ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)cc1OCC
InChI	InChI=1S/C29H40N2O4/c1-5-34-27-19-22(14-15-24(27)29(33)35-6-2)20-28(32)30-25(18-21(3)4)23-12-8-9-13-26(23)31-16-10-7-11-17-31/h8-9,12-15,19,21,25H,5-7,10-11,16-18,20H2,1-4H3,(H,30,32)

InChI Key

FTCMVLQJMIXDSI-UHFFFAOYSA-N

Smiles

CCOC(=O)c1ccc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)cc1OCC

InChI

InChI=1S/C29H40N2O4/c1-5-34-27-19-22(14-15-24(27)29(33)35-6-2)20-28(32)30-25(18-21(3)4)23-12-8-9-13-26(23)31-16-10-7-11-17-31/h8-9,12-15,19,21,25H,5-7,10-11,16-18,20H2,1-4H3,(H,30,32)

Property Name	Value
Molecular Formula	C29H40N2O4
Molecular Weight	480.3
AlogP	6.54
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	11.0
Polar Surface Area	71.36
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H40N2O4

Molecular Weight

480.3

AlogP

6.54

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

11.0

Polar Surface Area

71.36

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	147770-06-7
NORMAN SUSDAT
FDA SRS	3G7O9LRT91
PubChem	13729227
ChemSpider	13639394.0

Resources

Reference

CAS NUMBER

147770-06-7

NORMAN SUSDAT

FDA SRS

3G7O9LRT91

PubChem

13729227

ChemSpider

13639394.0

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

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Structure

Physicochemical Descriptors

Cross References