EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TS121H7U7E
EPA CompTox	DTXSID901023450

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TS121H7U7E

EPA CompTox

DTXSID901023450


InChI Key	VFYNXKZVOUXHDX-LEAZWPGHNA-N
Smiles	O=C(OC1C(C)C(OC)C=COC2(OC=3C(C2=O)=C4C(OCC(=O)N(CC)CC)=CC(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4=C(O)C3C)C)C
InChI	InChI=1/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/s2

InChI Key

VFYNXKZVOUXHDX-LEAZWPGHNA-N

Smiles

O=C(OC1C(C)C(OC)C=COC2(OC=3C(C2=O)=C4C(OCC(=O)N(CC)CC)=CC(NC(=O)C(=CC=CC(C)C(O)C(C)C(O)C1C)C)=C(O)C4=C(O)C3C)C)C

InChI

InChI=1/C43H58N2O13/c1-12-45(13-2)31(47)20-55-30-19-28-38(51)33-32(30)34-40(26(8)37(33)50)58-43(10,41(34)52)56-18-17-29(54-11)23(5)39(57-27(9)46)25(7)36(49)24(6)35(48)21(3)15-14-16-22(4)42(53)44-28/h14-19,21,23-25,29,35-36,39,48-51H,12-13,20H2,1-11H3,(H,44,53)/b15-14+,18-17+,22-16-/t21-,23+,24+,25+,29-,35-,36+,39+,43-/s2

Property Name	Value
Molecular Formula	C43H58N2O13
Molecular Weight	810.39
AlogP	5.95
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	214.11
Heavy Atoms	58.0

Property Name

Value

Molecular Formula

C43H58N2O13

Molecular Weight

810.39

AlogP

5.95

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

214.11

Heavy Atoms

58.0

Resources	Reference
CAS NUMBER	2750-76-7
NORMAN SUSDAT
FDA SRS	TS121H7U7E
PubChem	6433345

Resources

Reference

CAS NUMBER

2750-76-7

NORMAN SUSDAT

FDA SRS

TS121H7U7E

PubChem

6433345

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

RIFAMIDE

Structure

Physicochemical Descriptors

Cross References