EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80928910

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80928910


InChI Key	SMEIBKQQBOLIMJ-UHFFFAOYSA-N
Smiles	OC1CC2CCC3C(CCC4(C)C(O)C(N5CCCCC5)CC34)C2(C)CC1N6CCCCC6
InChI	InChI=1/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3

InChI Key

SMEIBKQQBOLIMJ-UHFFFAOYSA-N

Smiles

OC1CC2CCC3C(CCC4(C)C(O)C(N5CCCCC5)CC34)C2(C)CC1N6CCCCC6

InChI

InChI=1/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3

Property Name	Value
Molecular Formula	C29H50N2O2
Molecular Weight	458.39
AlogP	4.68
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	46.94
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C29H50N2O2

Molecular Weight

458.39

AlogP

4.68

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

46.94

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	13522-16-2
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

13522-16-2

NORMAN SUSDAT

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

(2ß,3A,5A,16ß,17ß)-2,16-DIPIPERIDIN-1-YLANDROSTA-3,17 DIOL

Structure

Physicochemical Descriptors

Cross References