EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6M3N1O1FTG

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6M3N1O1FTG


InChI Key	NPYXBHZQVNRAOF-UHFFFAOYSA-N
Smiles	CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OCCO
InChI	InChI=1S/C29H50O2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3

InChI Key

NPYXBHZQVNRAOF-UHFFFAOYSA-N

Smiles

CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OCCO

InChI

InChI=1S/C29H50O2/c1-20(2)7-6-8-21(3)25-11-12-26-24-10-9-22-19-23(31-18-17-30)13-15-28(22,4)27(24)14-16-29(25,26)5/h9,20-21,23-27,30H,6-8,10-19H2,1-5H3

Property Name	Value
Molecular Formula	C29H50O2
Molecular Weight	430.38
AlogP	7.41
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	29.46
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C29H50O2

Molecular Weight

430.38

AlogP

7.41

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

29.46

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	27321-96-6
NORMAN SUSDAT
FDA SRS	6M3N1O1FTG
PubChem	174869
ChemSpider	7978553.0

Resources

Reference

CAS NUMBER

27321-96-6

NORMAN SUSDAT

FDA SRS

6M3N1O1FTG

PubChem

174869

ChemSpider

7978553.0

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, 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

CHOLETH-15

Structure

Physicochemical Descriptors

Cross References