EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60941546

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60941546


InChI Key	IIMPGJMHQMBXKL-OPDPKHDKSA-N
Smiles	O=C(OC)C1=C2NC=3C=CC=CC3C24CCN5CC6(CN7C=8C(OC)=CC=CC8C9%10CCN%11CCC%12OCCC%12(CC(C6)C79O)C%11%10)C%13OCCC%13(C1)C54
InChI	InChI=1/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3

InChI Key

IIMPGJMHQMBXKL-OPDPKHDKSA-N

Smiles

O=C(OC)C1=C2NC=3C=CC=CC3C24CCN5CC6(CN7C=8C(OC)=CC=CC8C9%10CCN%11CCC%12OCCC%12(CC(C6)C79O)C%11%10)C%13OCCC%13(C1)C54

InChI

InChI=1/C43H50N4O6/c1-50-30-9-5-7-28-32(30)47-24-38(20-25-21-39-13-18-52-31(39)10-15-45-17-12-42(28,36(39)45)43(25,47)49)23-46-16-11-41-27-6-3-4-8-29(27)44-33(41)26(34(48)51-2)22-40(35(41)46)14-19-53-37(38)40/h3-9,25,31,35-37,44,49H,10-24H2,1-2H3

Property Name	Value
Molecular Formula	C43H50N4O6
Molecular Weight	718.37
AlogP	4.16
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	95.97
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C43H50N4O6

Molecular Weight

718.37

AlogP

4.16

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

95.97

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	19772-79-3
NORMAN SUSDAT
PubChem	73534

Resources

Reference

CAS NUMBER

19772-79-3

NORMAN SUSDAT

PubChem

73534

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

VOBTUSINE

Structure

Physicochemical Descriptors

Cross References