EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C2NJ9WO6O7
EPA CompTox	DTXSID8051835

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C2NJ9WO6O7

EPA CompTox

DTXSID8051835


InChI Key	LGJMUZUPVCAVPU-UHFFFAOYSA-N
Smiles	CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C
InChI	InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3

InChI Key

LGJMUZUPVCAVPU-UHFFFAOYSA-N

Smiles

CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C

InChI

InChI=1S/C29H52O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-27,30H,7-18H2,1-6H3

Property Name	Value
Molecular Formula	C29H52O1
Molecular Weight	416.4
AlogP	8.1
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	20.23
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C29H52O1

Molecular Weight

416.4

AlogP

8.1

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

20.23

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	83-45-4
NORMAN SUSDAT
FDA SRS	C2NJ9WO6O7
PubChem	6743
ChemSpider	6487.0

Resources

Reference

CAS NUMBER

83-45-4

NORMAN SUSDAT

FDA SRS

C2NJ9WO6O7

PubChem

6743

ChemSpider

6487.0

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

STIGMASTANOL

Structure

Physicochemical Descriptors

Cross References