EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HY3S2K0J0F
EPA CompTox	DTXSID2048664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HY3S2K0J0F

EPA CompTox

DTXSID2048664


InChI Key	APTGJECXMIKIET-WOSSHHRXSA-N
Smiles	CCCCCCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C
InChI	InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1

InChI Key

APTGJECXMIKIET-WOSSHHRXSA-N

Smiles

CCCCCCC(=O)O[C@]1(CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C)C#C

InChI

InChI=1S/C27H38O3/c1-4-6-7-8-9-25(29)30-27(5-2)17-15-24-23-12-10-19-18-20(28)11-13-21(19)22(23)14-16-26(24,27)3/h2,18,21-24H,4,6-17H2,1,3H3/t21-,22+,23+,24-,26-,27-/m0/s1

Property Name	Value
Molecular Formula	C27H38O3
Molecular Weight	410.28
AlogP	6.01
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	43.37
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C27H38O3

Molecular Weight

410.28

AlogP

6.01

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

43.37

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	3836-23-5
NORMAN SUSDAT
FDA SRS	HY3S2K0J0F
PubChem	229295
ChemSpider	199613.0

Resources

Reference

CAS NUMBER

3836-23-5

NORMAN SUSDAT

FDA SRS

HY3S2K0J0F

PubChem

229295

ChemSpider

199613.0

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

NORISTERAT

Structure

Physicochemical Descriptors

Cross References