EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S8674EHG6Y
EPA CompTox	DTXSID201024702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S8674EHG6Y

EPA CompTox

DTXSID201024702


InChI Key	DIPBYRMTSXMCIM-QLMNUVCESA-N
Smiles	CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1
InChI	InChI=1S/C34H53N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-32(39)30(24-38)36-34(40)26-20-28-27-17-16-18-29-33(27)25(22-35-29)21-31(28)37(2)23-26/h15-19,22,26,28,30-32,35,38-39H,3-14,20-21,23-24H2,1-2H3,(H,36,40)/b19-15+/t26-,28?,30+,31-,32-/m1/s1

InChI Key

DIPBYRMTSXMCIM-QLMNUVCESA-N

Smiles

CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)[C@@H]1CC2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1

InChI

InChI=1S/C34H53N3O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-32(39)30(24-38)36-34(40)26-20-28-27-17-16-18-29-33(27)25(22-35-29)21-31(28)37(2)23-26/h15-19,22,26,28,30-32,35,38-39H,3-14,20-21,23-24H2,1-2H3,(H,36,40)/b19-15+/t26-,28?,30+,31-,32-/m1/s1

Property Name	Value
Molecular Formula	C34H53N3O3
Molecular Weight	551.41
AlogP	7.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	17.0
Polar Surface Area	92.08
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C34H53N3O3

Molecular Weight

551.41

AlogP

7.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

17.0

Polar Surface Area

92.08

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	87178-42-5
NORMAN SUSDAT
FDA SRS	S8674EHG6Y

Resources

Reference

CAS NUMBER

87178-42-5

NORMAN SUSDAT

FDA SRS

S8674EHG6Y

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

DOSERGOSIDE

Structure

Physicochemical Descriptors

Cross References