EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HP16WVP23Y
EPA CompTox	DTXSID8048993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HP16WVP23Y

EPA CompTox

DTXSID8048993


InChI Key	XRISENIKJUKIHD-LHQZMKCDSA-N
Smiles	CCCC1(CCC1)[C@H](O)CC=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC
InChI	InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1

InChI Key

XRISENIKJUKIHD-LHQZMKCDSA-N

Smiles

CCCC1(CCC1)[C@H](O)CC=C[C@H]2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)OC

InChI

InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1

Property Name	Value
Molecular Formula	C24H40O5
Molecular Weight	408.29
AlogP	4.34
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	13.0
Polar Surface Area	83.83
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H40O5

Molecular Weight

408.29

AlogP

4.34

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

13.0

Polar Surface Area

83.83

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	69648-38-0
NORMAN SUSDAT
FDA SRS	HP16WVP23Y

Resources

Reference

CAS NUMBER

69648-38-0

NORMAN SUSDAT

FDA SRS

HP16WVP23Y

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

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Structure

Physicochemical Descriptors

Cross References