EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID601035727

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID601035727


InChI Key	YBZSVMDKHBRYNB-UHFFFAOYSA-N
Smiles	CC(=O)OC1C(CC2C3CCC4CC(O)C(CC4(C)C3CCC12C)N1CCOCC1)N1CCCC1
InChI	InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3

InChI Key

YBZSVMDKHBRYNB-UHFFFAOYSA-N

Smiles

CC(=O)OC1C(CC2C3CCC4CC(O)C(CC4(C)C3CCC12C)N1CCOCC1)N1CCCC1

InChI

InChI=1S/C29H48N2O4/c1-19(32)35-27-24(30-10-4-5-11-30)17-23-21-7-6-20-16-26(33)25(31-12-14-34-15-13-31)18-29(20,3)22(21)8-9-28(23,27)2/h20-27,33H,4-18H2,1-3H3

Property Name	Value
Molecular Formula	C29H48N2O4
Molecular Weight	488.36
AlogP	3.71
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	62.24
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C29H48N2O4

Molecular Weight

488.36

AlogP

3.71

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

62.24

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	119302-24-8
NORMAN SUSDAT
PubChem	16064933
ChemSpider	14646843.0

Resources

Reference

CAS NUMBER

119302-24-8

NORMAN SUSDAT

PubChem

16064933

ChemSpider

14646843.0

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

(2B,3A,5A,16B,17B)-17-ACETOXY-3-HYDROXY-2-(4-MORPHOLINYL)-16-(1-PYRROLIDINYL)ANDROSTANE(9CI)

Structure

Physicochemical Descriptors

Cross References