EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I4LK9LH4DJ

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I4LK9LH4DJ


InChI Key	BBRBUTFBTUFFBU-LHACABTQSA-N
Smiles	CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC
InChI	InChI=1S/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3/b12-11+/t16-,18+,19+,20+,21+/m0/s1

InChI Key

BBRBUTFBTUFFBU-LHACABTQSA-N

Smiles

CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CC(=O)CCCCC(=O)OC

InChI

InChI=1S/C23H38O6/c1-4-5-8-16(2)13-18(25)11-12-19-20(22(27)15-21(19)26)14-17(24)9-6-7-10-23(28)29-3/h11-12,16,18-21,25-26H,4-10,13-15H2,1-3H3/b12-11+/t16-,18+,19+,20+,21+/m0/s1

Property Name	Value
Molecular Formula	C23H38O6
Molecular Weight	410.27
AlogP	3.38
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	100.9
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H38O6

Molecular Weight

410.27

AlogP

3.38

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

100.9

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	70667-26-4
NORMAN SUSDAT
FDA SRS	I4LK9LH4DJ

Resources

Reference

CAS NUMBER

70667-26-4

NORMAN SUSDAT

FDA SRS

I4LK9LH4DJ

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

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