EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UBD38W8LEW
EPA CompTox	DTXSID50897604

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UBD38W8LEW

EPA CompTox

DTXSID50897604


InChI Key	JRUFOFIHYXDKPU-FMPAGVTOSA-N
Smiles	CCCCCCC1C(C[C@H](CC=CCC=CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC)OC1=O
InChI	InChI=1S/C29H49NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h13-14,16-17,22-27H,5-12,15,18-21H2,1-4H3,(H,30,31)/b14-13+,17-16+/t23?,24-,25?,26?,27-/m0/s1

InChI Key

JRUFOFIHYXDKPU-FMPAGVTOSA-N

Smiles

CCCCCCC1C(C[C@H](CC=CCC=CCCCCC)OC(=O)[C@@H](NC=O)C(C)CC)OC1=O

InChI

InChI=1S/C29H49NO5/c1-5-8-10-12-13-14-15-16-17-19-24(34-29(33)27(30-22-31)23(4)7-3)21-26-25(28(32)35-26)20-18-11-9-6-2/h13-14,16-17,22-27H,5-12,15,18-21H2,1-4H3,(H,30,31)/b14-13+,17-16+/t23?,24-,25?,26?,27-/m0/s1

Property Name	Value
Molecular Formula	C29H49N1O5
Molecular Weight	491.36
AlogP	7.27
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	20.0
Polar Surface Area	85.19
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H49N1O5

Molecular Weight

491.36

AlogP

7.27

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

20.0

Polar Surface Area

85.19

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	96829-59-3
NORMAN SUSDAT
FDA SRS	UBD38W8LEW

Resources

Reference

CAS NUMBER

96829-59-3

NORMAN SUSDAT

FDA SRS

UBD38W8LEW

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

LIPSTATIN

Structure

Physicochemical Descriptors

Cross References