EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A08F5XTI6G
EPA CompTox	DTXSID10198129

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A08F5XTI6G

EPA CompTox

DTXSID10198129


InChI Key	BRZYSWJRSDMWLG-DJWUNRQOSA-N
Smiles	C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O
InChI	InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1

InChI Key

BRZYSWJRSDMWLG-DJWUNRQOSA-N

Smiles

C[C@H]([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@](CO3)(C)O)NC)O)N)N)N)O)O)O

InChI

InChI=1S/C20H40N4O10/c1-6(25)14-11(27)10(26)9(23)18(32-14)33-15-7(21)4-8(22)16(12(15)28)34-19-13(29)17(24-3)20(2,30)5-31-19/h6-19,24-30H,4-5,21-23H2,1-3H3/t6-,7+,8-,9-,10-,11+,12+,13-,14-,15-,16+,17-,18-,19-,20+/m1/s1

Property Name	Value
Molecular Formula	C20H40N4O10
Molecular Weight	496.27
AlogP	-5.61
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	10.0
Number of Rotational Bond	6.0
Polar Surface Area	248.39
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C20H40N4O10

Molecular Weight

496.27

AlogP

-5.61

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

10.0

Number of Rotational Bond

6.0

Polar Surface Area

248.39

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	49863-47-0
NORMAN SUSDAT
FDA SRS	A08F5XTI6G
PubChem	123865
ChemSpider	110402.0

Resources

Reference

CAS NUMBER

49863-47-0

NORMAN SUSDAT

FDA SRS

A08F5XTI6G

PubChem

123865

ChemSpider

110402.0

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

ANTIBIOTIC G 418

Structure

Physicochemical Descriptors

Cross References