EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30747370

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30747370


InChI Key	CRWVOYRJXPDBPM-HSCJLHHPSA-N
Smiles	COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]5Oc1c2[C@]45CCN3C
InChI	InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1

InChI Key

CRWVOYRJXPDBPM-HSCJLHHPSA-N

Smiles

COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)C(O)=O)[C@@H]5Oc1c2[C@]45CCN3C

InChI

InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1

Property Name	Value
Molecular Formula	C24H29N1O9
Molecular Weight	475.18
AlogP	-0.58
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	138.15
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C24H29N1O9

Molecular Weight

475.18

AlogP

-0.58

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

138.15

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	219533-59-2
NORMAN SUSDAT
PubChem	5489029
ChemSpider	4590054.0

Resources

Reference

CAS NUMBER

219533-59-2

NORMAN SUSDAT

PubChem

5489029

ChemSpider

4590054.0

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

SODIUM (5ALPHA,6ALPHA,9ALPHA)-3-METHOXY-17-(~2~H_3_)METHYL-7,8-DIDEHYDRO-4,5-EPOXYMORPHINAN-6-YL (3XI)-BETA-D-RIBO-HEXOPYRANOSIDURONATE

Structure

Physicochemical Descriptors

Cross References