EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6TY5C647VQ
EPA CompTox	DTXSID40234564

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6TY5C647VQ

EPA CompTox

DTXSID40234564


InChI Key	TUSZUQKJNKKTFW-UHFFFAOYSA-N
Smiles	CC1(C)OC2(CC(C)(C)NC(C)(C)C2)C(=O)N1CC(O)CN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC1(C)C
InChI	InChI=1S/C29H52N4O5/c1-22(2)15-28(16-23(3,4)30-22)20(35)32(26(9,10)37-28)13-19(34)14-33-21(36)29(38-27(33,11)12)17-24(5,6)31-25(7,8)18-29/h19,30-31,34H,13-18H2,1-12H3

InChI Key

TUSZUQKJNKKTFW-UHFFFAOYSA-N

Smiles

CC1(C)OC2(CC(C)(C)NC(C)(C)C2)C(=O)N1CC(O)CN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC1(C)C

InChI

InChI=1S/C29H52N4O5/c1-22(2)15-28(16-23(3,4)30-22)20(35)32(26(9,10)37-28)13-19(34)14-33-21(36)29(38-27(33,11)12)17-24(5,6)31-25(7,8)18-29/h19,30-31,34H,13-18H2,1-12H3

Property Name	Value
Molecular Formula	C29H52N4O5
Molecular Weight	536.39
AlogP	2.9
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	103.37
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C29H52N4O5

Molecular Weight

536.39

AlogP

2.9

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

103.37

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	85391-30-6
NORMAN SUSDAT
FDA SRS	6TY5C647VQ
PubChem	22094156
ChemSpider	19046126.0

Resources

Reference

CAS NUMBER

85391-30-6

NORMAN SUSDAT

FDA SRS

6TY5C647VQ

PubChem

22094156

ChemSpider

19046126.0

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

3,3'-(2-HYDROXYPROPANE-1,3-DIYL)BIS(2,2,7,7,9,9-HEXAMETHYL-1-OXA-3,8-DIAZASPIRO(4.5)DECAN-4-ONE)

Structure

Physicochemical Descriptors

Cross References