EcoDrugPlus


Synonyms	Azithromycin monohydrate
Status
Molecule Category	Mixture
UNII	JTE4MNN1MD

Synonyms

Azithromycin monohydrate

Status

Molecule Category

Mixture

UNII

JTE4MNN1MD


InChI Key	HQUPLSLYZHKKQT-WVVFQGGUSA-N
Smiles	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.O
InChI	InChI=1S/C38H72N2O12.H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;/m1./s1

InChI Key

HQUPLSLYZHKKQT-WVVFQGGUSA-N

Smiles

CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O.O

InChI

InChI=1S/C38H72N2O12.H2O/c1-15-27-38(10,46)31(42)24(6)40(13)19-20(2)17-36(8,45)33(52-35-29(41)26(39(11)12)16-21(3)48-35)22(4)30(23(5)34(44)50-27)51-28-18-37(9,47-14)32(43)25(7)49-28;/h20-33,35,41-43,45-46H,15-19H2,1-14H3;1H2/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29-,30+,31-,32+,33-,35+,36-,37-,38-;/m1./s1

Property Name	Value
Molecular Formula	C38H74N2O13
Molecular Weight	767.01
AlogP	1.9
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	7.0
Polar Surface Area	180.08
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C38H74N2O13

Molecular Weight

767.01

AlogP

1.9

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

7.0

Polar Surface Area

180.08

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

52.0

Resources	Reference
ChEMBL	CHEMBL1200502
FDA SRS	JTE4MNN1MD
PubChem	9897015
SureChEMBL	SCHEMBL139900

Resources

Reference

ChEMBL

FDA SRS

PubChem

SureChEMBL

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

AZITHROMYCIN MONOHYDRATE

Structure

Physicochemical Descriptors

Cross References